 Entering Gaussian System, Link 0=g09
 Input=val_SS_Trans_Neu_CuCl.com
 Output=val_SS_Trans_Neu_CuCl.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-22436.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     22438.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                23-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Fri Jul 23 14:46:01 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ---------------------
 Val_SS_Trans_Neu_CuCl
 ---------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -3.01588  -0.13778  -0.74654 
 C                    -3.88842  -0.55786   0.46113 
 C                    -4.92122   0.49175   0.85562 
 H                    -4.46689   1.41152   1.20676 
 H                    -5.53046   0.10011   1.66316 
 H                    -5.5803    0.73396   0.02685 
 C                    -4.58607  -1.88137   0.15621 
 H                    -3.90021  -2.6793   -0.11082 
 H                    -5.29326  -1.76248  -0.66053 
 H                    -5.13517  -2.21314   1.03089 
 C                    -2.51395   1.28198  -0.61938 
 O                    -1.4266    1.56198  -0.17049 
 N                    -1.84186  -1.02582  -0.87998 
 H                    -2.04163  -1.91687  -0.45409 
 H                    -1.66875  -1.21186  -1.85606 
 Cu                   -0.10417  -0.33595  -0.07383 
 H                     4.31245  -0.56973   1.28566 
 H                     3.41429   1.56275   2.1547 
 H                     3.94353   2.39901   0.69944 
 C                     4.14717   1.55618   1.35583 
 C                     4.16921   0.24316   0.57651 
 H                     5.24959   1.10111  -1.0852 
 C                     5.3452    0.26291  -0.39851 
 H                     5.42125  -0.64624  -0.97876 
 O                     3.64134  -2.14989  -0.82536 
 C                     2.83409   0.00495  -0.16264 
 H                     5.11939   1.71937   1.80871 
 N                     1.63733   0.44929   0.56693 
 C                     2.57362  -1.43154  -0.58879 
 O                     1.45803  -1.87163  -0.7284 
 H                     3.38255  -3.02677  -1.11885 
 H                     6.2729    0.3903    0.15016 
 Cl                   -0.57097  -1.21021   2.06918 
 H                    -3.20901  -0.70161   1.29658 
 H                    -3.62217  -0.18349  -1.64495 
 O                    -3.36286   2.17753  -1.04628 
 H                    -3.0125    3.06246  -0.91705 
 H                     2.85322   0.56652  -1.09433 
 H                     1.69517   0.17011   1.53536 
 H                     1.5719    1.46286   0.55488 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Fri Jul 23 14:46:02 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.548          calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5112         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4781         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0848         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5245         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5269         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.0864         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0843         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0847         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0862         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0855         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0869         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0847         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2092         calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.3057         calculate D2E/DX2 analytically  !
 ! R16   R(13,14)                1.0076         calculate D2E/DX2 analytically  !
 ! R17   R(13,15)                1.0086         calculate D2E/DX2 analytically  !
 ! R18   R(13,16)                2.036          calculate D2E/DX2 analytically  !
 ! R19   R(16,28)                2.0149         calculate D2E/DX2 analytically  !
 ! R20   R(16,33)                2.3611         calculate D2E/DX2 analytically  !
 ! R21   R(17,21)                1.0882         calculate D2E/DX2 analytically  !
 ! R22   R(18,20)                1.0841         calculate D2E/DX2 analytically  !
 ! R23   R(19,20)                1.0875         calculate D2E/DX2 analytically  !
 ! R24   R(20,21)                1.527          calculate D2E/DX2 analytically  !
 ! R25   R(20,27)                1.0849         calculate D2E/DX2 analytically  !
 ! R26   R(21,23)                1.5277         calculate D2E/DX2 analytically  !
 ! R27   R(21,26)                1.5445         calculate D2E/DX2 analytically  !
 ! R28   R(22,23)                1.0878         calculate D2E/DX2 analytically  !
 ! R29   R(23,24)                1.0812         calculate D2E/DX2 analytically  !
 ! R30   R(23,32)                1.0853         calculate D2E/DX2 analytically  !
 ! R31   R(25,29)                1.3084         calculate D2E/DX2 analytically  !
 ! R32   R(25,31)                0.9602         calculate D2E/DX2 analytically  !
 ! R33   R(26,28)                1.4704         calculate D2E/DX2 analytically  !
 ! R34   R(26,29)                1.5208         calculate D2E/DX2 analytically  !
 ! R35   R(26,38)                1.088          calculate D2E/DX2 analytically  !
 ! R36   R(28,39)                1.0095         calculate D2E/DX2 analytically  !
 ! R37   R(28,40)                1.0158         calculate D2E/DX2 analytically  !
 ! R38   R(29,30)                1.2074         calculate D2E/DX2 analytically  !
 ! R39   R(36,37)                0.9605         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             112.1178         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             110.7994         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             108.6414         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.9524         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            107.1513         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            110.1107         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              113.3854         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              109.6925         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             106.4606         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              109.8119         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             108.4086         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             108.9428         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              112.5799         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              108.9393         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.5403         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.4882         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.1902         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              107.922          calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              113.4275         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              110.6429         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.5955         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              107.8575         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.0594         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             108.0607         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            123.1909         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            113.6349         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           123.1734         calculate D2E/DX2 analytically  !
 ! A28   A(1,13,14)            109.6134         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,15)            109.5426         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,16)            116.0135         calculate D2E/DX2 analytically  !
 ! A31   A(14,13,15)           106.2575         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,16)           107.5474         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           107.4088         calculate D2E/DX2 analytically  !
 ! A34   A(13,16,33)            93.7369         calculate D2E/DX2 analytically  !
 ! A35   A(28,16,33)            91.521          calculate D2E/DX2 analytically  !
 ! A36   A(18,20,19)           108.2687         calculate D2E/DX2 analytically  !
 ! A37   A(18,20,21)           113.0185         calculate D2E/DX2 analytically  !
 ! A38   A(18,20,27)           107.2949         calculate D2E/DX2 analytically  !
 ! A39   A(19,20,21)           111.1654         calculate D2E/DX2 analytically  !
 ! A40   A(19,20,27)           107.6494         calculate D2E/DX2 analytically  !
 ! A41   A(21,20,27)           109.2355         calculate D2E/DX2 analytically  !
 ! A42   A(17,21,20)           108.1573         calculate D2E/DX2 analytically  !
 ! A43   A(17,21,23)           108.9192         calculate D2E/DX2 analytically  !
 ! A44   A(17,21,26)           108.0853         calculate D2E/DX2 analytically  !
 ! A45   A(20,21,23)           109.0081         calculate D2E/DX2 analytically  !
 ! A46   A(20,21,26)           111.3684         calculate D2E/DX2 analytically  !
 ! A47   A(23,21,26)           111.2205         calculate D2E/DX2 analytically  !
 ! A48   A(21,23,22)           110.1934         calculate D2E/DX2 analytically  !
 ! A49   A(21,23,24)           112.6919         calculate D2E/DX2 analytically  !
 ! A50   A(21,23,32)           109.6849         calculate D2E/DX2 analytically  !
 ! A51   A(22,23,24)           108.3808         calculate D2E/DX2 analytically  !
 ! A52   A(22,23,32)           107.6873         calculate D2E/DX2 analytically  !
 ! A53   A(24,23,32)           108.0521         calculate D2E/DX2 analytically  !
 ! A54   A(29,25,31)           109.6757         calculate D2E/DX2 analytically  !
 ! A55   A(21,26,28)           114.8033         calculate D2E/DX2 analytically  !
 ! A56   A(21,26,29)           115.3287         calculate D2E/DX2 analytically  !
 ! A57   A(21,26,38)           108.3605         calculate D2E/DX2 analytically  !
 ! A58   A(28,26,29)           106.5633         calculate D2E/DX2 analytically  !
 ! A59   A(28,26,38)           106.453          calculate D2E/DX2 analytically  !
 ! A60   A(29,26,38)           104.5118         calculate D2E/DX2 analytically  !
 ! A61   A(16,28,26)           115.3351         calculate D2E/DX2 analytically  !
 ! A62   A(16,28,39)           104.2885         calculate D2E/DX2 analytically  !
 ! A63   A(16,28,40)           109.2339         calculate D2E/DX2 analytically  !
 ! A64   A(26,28,39)           110.2295         calculate D2E/DX2 analytically  !
 ! A65   A(26,28,40)           110.3707         calculate D2E/DX2 analytically  !
 ! A66   A(39,28,40)           106.9192         calculate D2E/DX2 analytically  !
 ! A67   A(25,29,26)           115.4337         calculate D2E/DX2 analytically  !
 ! A68   A(25,29,30)           122.2067         calculate D2E/DX2 analytically  !
 ! A69   A(26,29,30)           122.3399         calculate D2E/DX2 analytically  !
 ! A70   A(11,36,37)           110.5341         calculate D2E/DX2 analytically  !
 ! A71   L(13,16,28,33,-1)     185.2579         calculate D2E/DX2 analytically  !
 ! A72   L(13,16,28,33,-2)     181.0954         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            45.7783         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           168.9379         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)          -73.3342         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           166.461          calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -70.3793         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)           47.3485         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)           -72.454          calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)            50.7056         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)          168.4334         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)           95.4745         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)          -84.8478         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)         -26.8423         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)         152.8354         calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)        -145.4133         calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)          34.2644         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)           24.5967         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)          140.819          calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          -97.4123         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         147.7203         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)         -96.0575         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          25.7112         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)         -95.6161         calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)          20.6061         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)         142.3748         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -64.4045         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)            176.4663         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             57.4401         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            172.5015         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             53.3722         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -65.6539         calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            53.5835         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -65.5457         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)           175.4282         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             56.0436         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -65.3135         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           175.6231         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -178.7146         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             59.9283         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -59.1351         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -60.1257         calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           178.5171         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           59.4538         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,36,37)         178.0374         calculate D2E/DX2 analytically  !
 ! D44   D(12,11,36,37)         -2.2848         calculate D2E/DX2 analytically  !
 ! D45   D(1,13,16,33)          87.1177         calculate D2E/DX2 analytically  !
 ! D46   D(14,13,16,33)        -35.9793         calculate D2E/DX2 analytically  !
 ! D47   D(15,13,16,33)       -149.9871         calculate D2E/DX2 analytically  !
 ! D48   D(1,13,28,26)        -147.7318         calculate D2E/DX2 analytically  !
 ! D49   D(1,13,28,39)          89.9502         calculate D2E/DX2 analytically  !
 ! D50   D(1,13,28,40)         -24.672          calculate D2E/DX2 analytically  !
 ! D51   D(14,13,28,26)         87.5231         calculate D2E/DX2 analytically  !
 ! D52   D(14,13,28,39)        -34.7949         calculate D2E/DX2 analytically  !
 ! D53   D(14,13,28,40)       -149.4172         calculate D2E/DX2 analytically  !
 ! D54   D(15,13,28,26)        -26.6316         calculate D2E/DX2 analytically  !
 ! D55   D(15,13,28,39)       -148.9496         calculate D2E/DX2 analytically  !
 ! D56   D(15,13,28,40)         96.4282         calculate D2E/DX2 analytically  !
 ! D57   D(33,16,28,26)        122.6932         calculate D2E/DX2 analytically  !
 ! D58   D(33,16,28,39)          1.671          calculate D2E/DX2 analytically  !
 ! D59   D(33,16,28,40)       -112.3408         calculate D2E/DX2 analytically  !
 ! D60   D(18,20,21,17)        -54.4445         calculate D2E/DX2 analytically  !
 ! D61   D(18,20,21,23)       -172.731          calculate D2E/DX2 analytically  !
 ! D62   D(18,20,21,26)         64.1843         calculate D2E/DX2 analytically  !
 ! D63   D(19,20,21,17)       -176.4315         calculate D2E/DX2 analytically  !
 ! D64   D(19,20,21,23)         65.282          calculate D2E/DX2 analytically  !
 ! D65   D(19,20,21,26)        -57.8026         calculate D2E/DX2 analytically  !
 ! D66   D(27,20,21,17)         64.9193         calculate D2E/DX2 analytically  !
 ! D67   D(27,20,21,23)        -53.3673         calculate D2E/DX2 analytically  !
 ! D68   D(27,20,21,26)       -176.4519         calculate D2E/DX2 analytically  !
 ! D69   D(17,21,23,22)       -177.0275         calculate D2E/DX2 analytically  !
 ! D70   D(17,21,23,24)         61.7766         calculate D2E/DX2 analytically  !
 ! D71   D(17,21,23,32)        -58.6425         calculate D2E/DX2 analytically  !
 ! D72   D(20,21,23,22)        -59.2205         calculate D2E/DX2 analytically  !
 ! D73   D(20,21,23,24)        179.5836         calculate D2E/DX2 analytically  !
 ! D74   D(20,21,23,32)         59.1645         calculate D2E/DX2 analytically  !
 ! D75   D(26,21,23,22)         63.9525         calculate D2E/DX2 analytically  !
 ! D76   D(26,21,23,24)        -57.2434         calculate D2E/DX2 analytically  !
 ! D77   D(26,21,23,32)       -177.6625         calculate D2E/DX2 analytically  !
 ! D78   D(17,21,26,28)         81.9595         calculate D2E/DX2 analytically  !
 ! D79   D(17,21,26,29)        -42.5247         calculate D2E/DX2 analytically  !
 ! D80   D(17,21,26,38)       -159.2163         calculate D2E/DX2 analytically  !
 ! D81   D(20,21,26,28)        -36.7125         calculate D2E/DX2 analytically  !
 ! D82   D(20,21,26,29)       -161.1967         calculate D2E/DX2 analytically  !
 ! D83   D(20,21,26,38)         82.1117         calculate D2E/DX2 analytically  !
 ! D84   D(23,21,26,28)       -158.5226         calculate D2E/DX2 analytically  !
 ! D85   D(23,21,26,29)         76.9932         calculate D2E/DX2 analytically  !
 ! D86   D(23,21,26,38)        -39.6984         calculate D2E/DX2 analytically  !
 ! D87   D(31,25,29,26)       -177.8569         calculate D2E/DX2 analytically  !
 ! D88   D(31,25,29,30)          0.5672         calculate D2E/DX2 analytically  !
 ! D89   D(21,26,28,16)       -161.9063         calculate D2E/DX2 analytically  !
 ! D90   D(21,26,28,39)        -44.1643         calculate D2E/DX2 analytically  !
 ! D91   D(21,26,28,40)         73.7196         calculate D2E/DX2 analytically  !
 ! D92   D(29,26,28,16)        -32.92           calculate D2E/DX2 analytically  !
 ! D93   D(29,26,28,39)         84.8221         calculate D2E/DX2 analytically  !
 ! D94   D(29,26,28,40)       -157.2941         calculate D2E/DX2 analytically  !
 ! D95   D(38,26,28,16)         78.2061         calculate D2E/DX2 analytically  !
 ! D96   D(38,26,28,39)       -164.0518         calculate D2E/DX2 analytically  !
 ! D97   D(38,26,28,40)        -46.168          calculate D2E/DX2 analytically  !
 ! D98   D(21,26,29,25)        -28.4171         calculate D2E/DX2 analytically  !
 ! D99   D(21,26,29,30)        153.1612         calculate D2E/DX2 analytically  !
 ! D100  D(28,26,29,25)       -157.0982         calculate D2E/DX2 analytically  !
 ! D101  D(28,26,29,30)         24.4801         calculate D2E/DX2 analytically  !
 ! D102  D(38,26,29,25)         90.4312         calculate D2E/DX2 analytically  !
 ! D103  D(38,26,29,30)        -87.9905         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    224 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 14:46:02 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.015880   -0.137780   -0.746540
      2          6           0       -3.888420   -0.557860    0.461130
      3          6           0       -4.921220    0.491750    0.855620
      4          1           0       -4.466890    1.411520    1.206760
      5          1           0       -5.530460    0.100110    1.663160
      6          1           0       -5.580300    0.733960    0.026850
      7          6           0       -4.586070   -1.881370    0.156210
      8          1           0       -3.900210   -2.679300   -0.110820
      9          1           0       -5.293260   -1.762480   -0.660530
     10          1           0       -5.135170   -2.213140    1.030890
     11          6           0       -2.513950    1.281980   -0.619380
     12          8           0       -1.426600    1.561980   -0.170490
     13          7           0       -1.841860   -1.025820   -0.879980
     14          1           0       -2.041630   -1.916870   -0.454090
     15          1           0       -1.668750   -1.211860   -1.856060
     16         29           0       -0.104170   -0.335950   -0.073830
     17          1           0        4.312450   -0.569730    1.285660
     18          1           0        3.414290    1.562750    2.154700
     19          1           0        3.943530    2.399010    0.699440
     20          6           0        4.147170    1.556180    1.355830
     21          6           0        4.169210    0.243160    0.576510
     22          1           0        5.249590    1.101110   -1.085200
     23          6           0        5.345200    0.262910   -0.398510
     24          1           0        5.421250   -0.646240   -0.978760
     25          8           0        3.641340   -2.149890   -0.825360
     26          6           0        2.834090    0.004950   -0.162640
     27          1           0        5.119390    1.719370    1.808710
     28          7           0        1.637330    0.449290    0.566930
     29          6           0        2.573620   -1.431540   -0.588790
     30          8           0        1.458030   -1.871630   -0.728400
     31          1           0        3.382550   -3.026770   -1.118850
     32          1           0        6.272900    0.390300    0.150160
     33         17           0       -0.570970   -1.210210    2.069180
     34          1           0       -3.209010   -0.701610    1.296580
     35          1           0       -3.622170   -0.183490   -1.644950
     36          8           0       -3.362860    2.177530   -1.046280
     37          1           0       -3.012500    3.062460   -0.917050
     38          1           0        2.853220    0.566520   -1.094330
     39          1           0        1.695170    0.170110    1.535360
     40          1           0        1.571900    1.462860    0.554880
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547986   0.000000
     3  C    2.567790   1.524460   0.000000
     4  H    2.884639   2.183815   1.084293   0.000000
     5  H    3.490896   2.138714   1.084747   1.749079   0.000000
     6  H    2.816791   2.172523   1.086237   1.758112   1.755494
     7  C    2.514072   1.526883   2.496637   3.458466   2.662524
     8  H    2.765050   2.197219   3.468721   4.334968   3.678293
     9  H    2.798840   2.163979   2.742021   3.774114   2.987481
    10  H    3.458000   2.149177   2.718993   3.689944   2.430462
    11  C    1.511232   2.538047   2.931729   2.676853   3.963097
    12  O    2.397254   3.309565   3.796138   3.341081   4.726627
    13  N    1.478088   2.491179   3.846789   4.145587   4.619637
    14  H    2.049354   2.468840   3.976032   4.440551   4.552240
    15  H    2.049254   3.274755   4.564434   4.908419   5.386927
    16  Cu   2.994973   3.828312   4.975232   4.871025   5.714185
    17  H    7.617141   8.242224   9.304426   9.000466   9.872896
    18  H    7.256451   7.790683   8.503845   7.939424   9.076865
    19  H    7.547155   8.374922   9.068948   8.483376   9.796437
    20  C    7.654982   8.357054   9.144338   8.616564   9.791380
    21  C    7.315811   8.098169   9.098111   8.737534   9.761397
    22  H    8.364660   9.415229  10.372246   9.987964  11.169824
    23  C    8.377908   9.309800  10.345269  10.008662  11.070545
    24  H    8.455627   9.420778  10.565352  10.333740  11.290559
    25  O    6.955097   7.803006   9.117093   9.086063   9.766122
    26  C    5.880770   6.774805   7.837006   7.560291   8.562026
    27  H    8.727023   9.388418  10.160181   9.610093  10.773230
    28  N    4.870546   5.617781   6.565038   6.212630   7.259536
    29  C    5.739443   6.604817   7.871340   7.802293   8.549464
    30  O    4.798170   5.632539   6.984949   7.044757   7.645019
    31  H    7.030276   7.839570   9.232070   9.312389   9.846761
    32  H    9.346891  10.210198  11.216786  10.839852  11.903474
    33  Cl   3.880202   3.743910   4.826393   4.774456   5.145710
    34  H    2.128272   1.086388   2.133124   2.460823   2.483197
    35  H    1.084812   2.155601   2.897642   3.374886   3.829568
    36  O    2.360275   3.167153   2.981202   2.623327   4.044160
    37  H    3.204781   3.971566   3.659798   3.058009   4.666168
    38  H    5.921430   7.009522   8.015598   7.719654   8.837838
    39  H    5.243649   5.732398   6.658988   6.294447   7.227099
    40  H    5.030255   5.822988   6.572222   6.074090   7.316344
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.800925   0.000000
     8  H    3.806836   1.085542   0.000000
     9  H    2.605206   1.086884   1.755941   0.000000
    10  H    3.145097   1.084734   1.745260   1.757552   0.000000
    11  C    3.181264   3.860311   4.227539   4.122499   4.670123
    12  O    4.240022   4.684618   4.910271   5.122815   5.426632
    13  N    4.230260   3.055543   2.749983   3.535956   3.988364
    14  H    4.447515   2.616849   2.038002   3.261833   3.444261
    15  H    4.757288   3.606692   3.190401   3.856105   4.620942
    16  Cu   5.580577   4.746438   4.461230   5.413489   5.482263
    17  H   10.057371   9.065303   8.593499   9.873195   9.592874
    18  H    9.279940   8.936537   8.753827   9.736740   9.413478
    19  H    9.691651   9.558809   9.379233  10.221830  10.188453
    20  C    9.852203   9.461782   9.211443  10.207886  10.023732
    21  C    9.777318   9.019158   8.609805   9.751472   9.633865
    22  H   10.893024  10.352608   9.947852  10.933077  11.104293
    23  C   10.943919  10.175253   9.706543  10.832714  10.863340
    24  H   11.133297  10.146928   9.579993  10.777198  10.859644
    25  O    9.699562   8.290106   7.593801   8.944514   8.970886
    26  C    8.448037   7.662809   7.249737   8.332198   8.357843
    27  H   10.891714  10.482940  10.216950  11.253609  11.010252
    28  N    7.243404   6.658181   6.396231   7.377782   7.291814
    29  C    8.459008   7.212387   6.610283   7.874165   7.915788
    30  O    7.543049   6.108500   5.453849   6.752513   6.832424
    31  H    9.787155   8.150866   7.360398   8.779417   8.822411
    32  H   11.858822  11.094041  10.629333  11.792698  11.734464
    33  Cl   5.748417   4.497881   4.241988   5.482366   4.787049
    34  H    3.048949   2.142095   2.523844   3.049561   2.462805
    35  H    2.733295   2.656328   2.942776   2.500967   3.683581
    36  O    2.855266   4.406460   4.975201   4.404421   5.170464
    37  H    3.592556   5.298062   5.865649   5.343006   6.011003
    38  H    8.509368   7.930892   7.557212   8.483959   8.721092
    39  H    7.451577   6.750156   6.491327   7.575948   7.251753
    40  H    7.208611   7.018790   6.895262   7.681827   7.663181
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209228   0.000000
    13  N    2.417759   2.715240   0.000000
    14  H    3.237754   3.544163   1.007601   0.000000
    15  H    2.909120   3.254838   1.008618   1.612947   0.000000
    16  Cu   2.953365   2.315233   2.036017   2.529359   2.528136
    17  H    7.325145   6.292953   6.540149   6.724273   6.786567
    18  H    6.551212   5.370356   6.598264   6.977149   7.044285
    19  H    6.684766   5.504152   6.906140   7.468574   7.146093
    20  C    6.953212   5.778979   6.894494   7.323874   7.197445
    21  C    6.868328   5.797446   6.313845   6.656005   6.489704
    22  H    7.779605   6.754303   7.406390   7.916337   7.335358
    23  C    7.928022   6.899047   7.317545   7.701934   7.314020
    24  H    8.174019   7.240344   7.273693   7.588436   7.166427
    25  O    7.050373   6.315920   5.597499   5.699850   5.489927
    26  C    5.517332   4.536285   4.841650   5.248903   4.962244
    27  H    8.022145   6.840467   7.951360   8.344023   8.252363
    28  N    4.397025   3.342085   4.046512   4.491764   4.422721
    29  C    5.766064   5.013771   4.443632   4.642652   4.433050
    30  O    5.072846   4.519074   3.409933   3.510686   3.388756
    31  H    7.320076   6.714457   5.599582   5.576335   5.417842
    32  H    8.865440   7.794739   8.301561   8.649830   8.346355
    33  Cl   4.149041   3.665141   3.216630   3.004846   4.075860
    34  H    2.844054   3.233128   2.590680   2.429913   3.545687
    35  H    2.104174   3.168789   2.112866   2.630753   2.217648
    36  O    1.305719   2.212468   3.550007   4.342862   3.874754
    37  H    1.872770   2.307351   4.252741   5.094178   4.577905
    38  H    5.435437   4.490131   4.962385   5.526001   4.918443
    39  H    4.857556   3.820036   4.446875   4.719859   4.972678
    40  H    4.255088   3.086582   4.461626   5.049574   4.844437
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.627029   0.000000
    18  H    4.577223   2.471719   0.000000
    19  H    4.945890   3.048471   1.759888   0.000000
    20  C    4.868057   2.133479   1.084135   1.087511   0.000000
    21  C    4.361202   1.088210   2.191325   2.171113   1.527039
    22  H    5.634781   3.048100   3.752118   2.564230   2.716808
    23  C    5.491783   2.143896   3.454979   2.780845   2.487073
    24  H    5.607624   2.522477   4.327366   3.778036   3.453150
    25  O    4.228950   2.720974   4.766131   4.807164   4.329943
    26  C    2.959303   2.147878   2.851918   2.775889   2.536976
    27  H    5.920631   2.482884   1.746884   1.753578   1.084870
    28  N    2.014944   2.951481   2.630284   3.022834   2.854271
    29  C    2.938717   2.698112   4.147196   4.267236   3.896675
    30  O    2.286317   3.728149   4.892258   5.143423   4.829635
    31  H    4.526566   3.561380   5.637449   5.749780   5.264230
    32  H    6.422198   2.460565   3.682998   3.124514   2.707701
    33  Cl   2.361085   4.987174   4.855813   5.939980   5.515671
    34  H    3.413468   7.522624   7.052078   7.818520   7.695097
    35  H    3.855903   8.467340   8.185259   8.330984   8.508453
    36  O    4.228747   8.479137   7.520239   7.515313   7.909283
    37  H    4.551768   8.467563   7.279314   7.172138   7.661314
    38  H    3.256076   3.014095   3.444339   2.786468   2.942281
    39  H    2.466417   2.731276   2.297477   3.274428   2.822362
    40  H    2.537756   3.489423   2.442090   2.553802   2.698564
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159764   0.000000
    23  C    1.527746   1.087779   0.000000
    24  H    2.185750   1.758985   1.081216   0.000000
    25  O    2.823221   3.636342   2.984450   2.335075   0.000000
    26  C    1.544549   2.808438   2.535321   2.789892   2.394616
    27  H    2.144844   2.962079   2.654070   3.668408   4.908577
    28  N    2.540275   4.025273   3.836028   4.231713   3.565146
    29  C    2.590068   3.717735   3.254078   2.979559   1.308441
    30  O    3.677720   4.831192   4.446929   4.155884   2.203105
    31  H    3.766367   4.530603   3.897804   3.137331   0.960222
    32  H    2.151496   1.754574   1.085308   1.753335   3.785408
    33  Cl   5.177804   7.012220   6.577282   6.746458   5.196625
    34  H    7.473234   8.970540   8.773719   8.925336   7.316245
    35  H    8.113108   8.981739   9.064580   9.079724   7.569480
    36  O    7.944011   8.679544   8.939557   9.227070   8.236151
    37  H    7.858507   8.493368   8.829355   9.213382   8.452845
    38  H    2.151301   2.455292   2.605054   2.842344   2.841190
    39  H    2.654356   4.513092   4.131729   4.568468   3.839658
    40  H    2.869522   4.043035   4.072668   4.649500   4.386298
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471031   0.000000
    28  N    1.470355   3.908946   0.000000
    29  C    1.520839   4.707142   2.397884   0.000000
    30  O    2.394823   5.721693   2.663963   1.207357   0.000000
    31  H    3.225906   5.840639   4.239179   1.865500   2.278284
    32  H    3.474443   2.418223   4.654641   4.189251   5.391769
    33  Cl   4.248773   6.405504   3.144405   4.123377   3.518632
    34  H    6.256805   8.688249   5.034280   6.125865   5.220225
    35  H    6.626918   9.589761   5.740659   6.407879   5.431235
    36  O    6.625942   8.961554   5.530928   6.962505   6.303787
    37  H    6.640792   8.681088   5.536404   7.176944   6.660816
    38  H    1.088013   3.859045   2.062017   2.079902   2.832849
    39  H    2.051249   3.768317   1.009526   2.801601   3.057703
    40  H    2.057537   3.771283   1.015751   3.269400   3.574716
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.651976   0.000000
    33  Cl   5.393862   7.285796   0.000000
    34  H    7.395224   9.613177   2.795503   0.000000
    35  H    7.578069  10.072937   4.915154   3.015253   0.000000
    36  O    8.520009   9.872868   5.383077   3.715119   2.449503
    37  H    8.832673   9.721010   5.756244   4.371155   3.381971
    38  H    3.632151   3.643353   4.988952   6.638918   6.541894
    39  H    4.484654   4.787784   2.706592   4.986772   6.205925
    40  H    5.122168   4.838759   3.745704   5.300203   5.876060
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960497   0.000000
    38  H    6.421628   6.377132   0.000000
    39  H    6.023144   6.045011   2.900602   0.000000
    40  H    5.237015   5.073660   2.272686   1.627187   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.957348    0.020975   -0.833365
      2          6           0       -3.815169   -0.423184    0.376233
      3          6           0       -4.868160    0.602402    0.780415
      4          1           0       -4.431818    1.529958    1.133879
      5          1           0       -5.465203    0.194139    1.588832
      6          1           0       -5.536067    0.834438   -0.044188
      7          6           0       -4.485995   -1.759768    0.068163
      8          1           0       -3.784610   -2.541696   -0.205785
      9          1           0       -5.199329   -1.652100   -0.744781
     10          1           0       -5.023871   -2.107212    0.943732
     11          6           0       -2.485063    1.450462   -0.701703
     12          8           0       -1.401826    1.751384   -0.256421
     13          7           0       -1.765387   -0.841302   -0.976372
     14          1           0       -1.944233   -1.738376   -0.553841
     15          1           0       -1.592900   -1.019055   -1.954105
     16         29           0       -0.039000   -0.118470   -0.174831
     17          1           0        4.387844   -0.264776    1.163467
     18          1           0        3.448693    1.844062    2.046751
     19          1           0        3.953319    2.698172    0.593115
     20          6           0        4.177834    1.856794    1.244541
     21          6           0        4.224105    0.548199    0.458866
     22          1           0        5.278323    1.436663   -1.203613
     23          6           0        5.394876    0.597478   -0.521376
     24          1           0        5.487501   -0.307127   -1.106302
     25          8           0        3.740617   -1.848934   -0.952009
     26          6           0        2.890924    0.285155   -0.275346
     27          1           0        5.148464    2.038470    1.693778
     28          7           0        1.688405    0.700564    0.461762
     29          6           0        2.659009   -1.154532   -0.707167
     30          8           0        1.552369   -1.617553   -0.843813
     31          1           0        3.499127   -2.729728   -1.248507
     32          1           0        6.322200    0.741968    0.023680
     33         17           0       -0.477204   -1.012463    1.966075
     34          1           0       -3.128995   -0.556383    1.207894
     35          1           0       -3.566693   -0.033394   -1.729222
     36          8           0       -3.354749    2.329773   -1.120463
     37          1           0       -3.022643    3.221328   -0.988599
     38          1           0        2.893815    0.851358   -1.204421
     39          1           0        1.756646    0.418147    1.428575
     40          1           0        1.601435    1.712562    0.454851
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6583036      0.1643532      0.1545073
 Leave Link  202 at Fri Jul 23 14:46:02 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2125.4549693958 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2774
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.63D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.52%
 GePol: Cavity surface area                          =    371.668 Ang**2
 GePol: Cavity volume                                =    401.821 Ang**3
 Leave Link  301 at Fri Jul 23 14:46:02 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.65D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   586   586   587   587   591 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 23 14:46:03 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 14:46:03 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74894714757    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Fri Jul 23 14:46:08 2021, MaxMem=  4294967296 cpu:        78.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23085228.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.66D-15 for   2772.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.78D-15 for   2774   1441.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   2772.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.54D-07 for   2153   2131.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for    124.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.68D-15 for   2089   1683.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    438.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.51D-16 for    854    823.
 E= -2903.65766332803    
 DIIS: error= 6.64D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.65766332803     IErMin= 1 ErrMin= 6.64D-02
 ErrMax= 6.64D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D+01 BMatP= 1.47D+01
 IDIUse=3 WtCom= 3.36D-01 WtEn= 6.64D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.130 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 GapD=    0.446 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.80D-02 MaxDP=6.65D+00              OVMax= 7.15D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.20D-02    CP:  1.28D+00
 E= -2904.03844727950     Delta-E=       -0.380783951467 Rises=F Damp=T
 DIIS: error= 4.41D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.03844727950     IErMin= 2 ErrMin= 4.41D-02
 ErrMax= 4.41D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D+00 BMatP= 1.47D+01
 IDIUse=3 WtCom= 5.59D-01 WtEn= 4.41D-01
 Coeff-Com:  0.286D+00 0.714D+00
 Coeff-En:   0.366D+00 0.634D+00
 Coeff:      0.321D+00 0.679D+00
 Gap=     0.473 Goal=   None    Shift=    0.000
 Gap=     0.001 Goal=   None    Shift=    0.000
 RMSDP=1.21D-02 MaxDP=2.72D+00 DE=-3.81D-01 OVMax= 8.84D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.55D-03    CP:  1.00D+00  3.27D-01
 E= -2905.03520790375     Delta-E=       -0.996760624250 Rises=F Damp=F
 DIIS: error= 7.80D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.03520790375     IErMin= 3 ErrMin= 7.80D-03
 ErrMax= 7.80D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-01 BMatP= 4.15D+00
 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.80D-02
 Coeff-Com:  0.558D-01 0.131D+00 0.813D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.515D-01 0.121D+00 0.828D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.230 Goal=   None    Shift=    0.000
 RMSDP=2.48D-03 MaxDP=4.47D-01 DE=-9.97D-01 OVMax= 4.84D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.40D-03    CP:  1.02D+00  3.25D-01  9.26D-01
 E= -2905.07001606263     Delta-E=       -0.034808158885 Rises=F Damp=F
 DIIS: error= 4.16D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.07001606263     IErMin= 4 ErrMin= 4.16D-03
 ErrMax= 4.16D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 2.73D-01
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.16D-02
 Coeff-Com: -0.681D-02 0.193D-01 0.386D+00 0.602D+00
 Coeff-En:   0.000D+00 0.000D+00 0.224D+00 0.776D+00
 Coeff:     -0.653D-02 0.185D-01 0.379D+00 0.609D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=7.16D-04 MaxDP=1.40D-01 DE=-3.48D-02 OVMax= 2.11D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.15D-04    CP:  1.03D+00  3.40D-01  9.70D-01  8.71D-01
 E= -2905.09137921847     Delta-E=       -0.021363155843 Rises=F Damp=F
 DIIS: error= 1.76D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09137921847     IErMin= 5 ErrMin= 1.76D-03
 ErrMax= 1.76D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-03 BMatP= 1.20D-01
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02
 Coeff-Com: -0.923D-02 0.133D-01 0.109D+00 0.237D+00 0.650D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.907D-02 0.131D-01 0.107D+00 0.232D+00 0.656D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.39D-04 MaxDP=4.82D-02 DE=-2.14D-02 OVMax= 8.94D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.89D-04    CP:  1.02D+00  3.46D-01  9.68D-01  8.79D-01  8.67D-01
 E= -2905.09260785147     Delta-E=       -0.001228632996 Rises=F Damp=F
 DIIS: error= 6.02D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09260785147     IErMin= 6 ErrMin= 6.02D-04
 ErrMax= 6.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 7.22D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03
 Coeff-Com: -0.515D-02 0.711D-02-0.184D-01-0.457D-02 0.288D+00 0.733D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.512D-02 0.707D-02-0.183D-01-0.455D-02 0.286D+00 0.735D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.02D-04 MaxDP=6.69D-02 DE=-1.23D-03 OVMax= 6.53D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.40D-05    CP:  1.03D+00  3.55D-01  9.71D-01  9.08D-01  9.23D-01
                    CP:  9.57D-01
 E= -2905.09301081895     Delta-E=       -0.000402967482 Rises=F Damp=F
 DIIS: error= 3.60D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09301081895     IErMin= 7 ErrMin= 3.60D-04
 ErrMax= 3.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.41D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03
 Coeff-Com: -0.610D-03 0.645D-03-0.220D-01-0.406D-01-0.481D-01 0.186D+00
 Coeff-Com:  0.924D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.607D-03 0.642D-03-0.219D-01-0.404D-01-0.480D-01 0.186D+00
 Coeff:      0.925D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.269 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=4.14D-02 DE=-4.03D-04 OVMax= 4.80D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.48D-05    CP:  1.03D+00  3.61D-01  9.71D-01  9.21D-01  9.70D-01
                    CP:  1.04D+00  1.30D+00
 E= -2905.09312335258     Delta-E=       -0.000112533630 Rises=F Damp=F
 DIIS: error= 2.82D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09312335258     IErMin= 8 ErrMin= 2.82D-04
 ErrMax= 2.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 1.77D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03
 Coeff-Com:  0.714D-03-0.990D-03-0.267D-02-0.115D-01-0.802D-01-0.935D-01
 Coeff-Com:  0.357D+00 0.831D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.712D-03-0.987D-03-0.266D-02-0.115D-01-0.800D-01-0.932D-01
 Coeff:      0.356D+00 0.832D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.48D-05 MaxDP=4.95D-03 DE=-1.13D-04 OVMax= 3.64D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  1.03D+00  3.62D-01  9.69D-01  9.20D-01  9.56D-01
                    CP:  1.13D+00  1.46D+00  9.71D-01
 E= -2905.09316730101     Delta-E=       -0.000043948427 Rises=F Damp=F
 DIIS: error= 2.53D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09316730101     IErMin= 9 ErrMin= 2.53D-04
 ErrMax= 2.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 4.77D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03
 Coeff-Com: -0.793D-04 0.364D-03 0.416D-02 0.756D-02 0.807D-02-0.275D-01
 Coeff-Com: -0.133D+00 0.186D-01 0.112D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.791D-04 0.363D-03 0.415D-02 0.754D-02 0.805D-02-0.274D-01
 Coeff:     -0.133D+00 0.186D-01 0.112D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=4.08D-03 DE=-4.39D-05 OVMax= 3.99D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  1.03D+00  3.62D-01  9.69D-01  9.21D-01  9.51D-01
                    CP:  1.12D+00  1.51D+00  1.11D+00  1.21D+00
 E= -2905.09319717783     Delta-E=       -0.000029876822 Rises=F Damp=F
 DIIS: error= 2.26D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09319717783     IErMin=10 ErrMin= 2.26D-04
 ErrMax= 2.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.70D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03
 Coeff-Com: -0.321D-03 0.605D-03 0.206D-02 0.616D-02 0.294D-01 0.196D-01
 Coeff-Com: -0.163D+00-0.306D+00 0.168D+00 0.124D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.320D-03 0.604D-03 0.205D-02 0.614D-02 0.294D-01 0.196D-01
 Coeff:     -0.163D+00-0.305D+00 0.168D+00 0.124D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.60D-05 MaxDP=1.67D-03 DE=-2.99D-05 OVMax= 5.35D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.67D-06    CP:  1.03D+00  3.63D-01  9.68D-01  9.20D-01  9.50D-01
                    CP:  1.13D+00  1.52D+00  1.22D+00  1.78D+00  1.47D+00
 E= -2905.09323003593     Delta-E=       -0.000032858104 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09323003593     IErMin=11 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-06 BMatP= 1.24D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
 Coeff-Com:  0.192D-03-0.763D-03-0.388D-02-0.706D-02-0.317D-03 0.276D-01
 Coeff-Com:  0.106D+00-0.987D-01-0.123D+01 0.308D+00 0.190D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.192D-03-0.762D-03-0.387D-02-0.705D-02-0.316D-03 0.275D-01
 Coeff:      0.106D+00-0.985D-01-0.123D+01 0.307D+00 0.190D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=3.39D-05 MaxDP=6.51D-03 DE=-3.29D-05 OVMax= 1.12D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.18D-06    CP:  1.03D+00  3.64D-01  9.68D-01  9.24D-01  9.62D-01
                    CP:  1.14D+00  1.54D+00  1.34D+00  2.36D+00  2.91D+00
                    CP:  3.00D+00
 E= -2905.09328148566     Delta-E=       -0.000051449722 Rises=F Damp=F
 DIIS: error= 1.29D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09328148566     IErMin=12 ErrMin= 1.29D-04
 ErrMax= 1.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-06 BMatP= 9.31D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com:  0.444D-03-0.992D-03-0.360D-02-0.797D-02-0.367D-02 0.247D-01
 Coeff-Com:  0.123D+00 0.625D-01-0.574D+00-0.549D+00 0.494D+00 0.143D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.443D-03-0.991D-03-0.359D-02-0.796D-02-0.367D-02 0.247D-01
 Coeff:      0.123D+00 0.624D-01-0.574D+00-0.548D+00 0.493D+00 0.143D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.22D-05 MaxDP=3.44D-03 DE=-5.14D-05 OVMax= 1.11D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.73D-05    CP:  1.03D+00  3.63D-01  9.68D-01  9.26D-01  9.71D-01
                    CP:  1.14D+00  1.55D+00  1.33D+00  2.75D+00  3.00D+00
                    CP:  3.00D+00  2.03D+00
 E= -2905.09331374062     Delta-E=       -0.000032254963 Rises=F Damp=F
 DIIS: error= 6.45D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09331374062     IErMin=13 ErrMin= 6.45D-05
 ErrMax= 6.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 7.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.759D-04-0.268D-04 0.112D-02 0.138D-02 0.407D-02 0.387D-02
 Coeff-Com: -0.192D-01 0.456D-01 0.376D+00-0.212D+00-0.818D+00 0.226D+00
 Coeff-Com:  0.139D+01
 Coeff:      0.759D-04-0.268D-04 0.112D-02 0.138D-02 0.407D-02 0.387D-02
 Coeff:     -0.192D-01 0.456D-01 0.376D+00-0.212D+00-0.818D+00 0.226D+00
 Coeff:      0.139D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.77D-05 MaxDP=3.23D-03 DE=-3.23D-05 OVMax= 8.46D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.24D-06    CP:  1.03D+00  3.62D-01  9.68D-01  9.26D-01  9.85D-01
                    CP:  1.13D+00  1.53D+00  1.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.76D+00
 E= -2905.09332481647     Delta-E=       -0.000011075850 Rises=F Damp=F
 DIIS: error= 1.82D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09332481647     IErMin=14 ErrMin= 1.82D-05
 ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-07 BMatP= 2.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-04 0.147D-03 0.862D-03 0.147D-02-0.862D-03-0.630D-02
 Coeff-Com: -0.190D-01 0.155D-01 0.146D+00 0.121D-01-0.234D+00-0.223D+00
 Coeff-Com:  0.402D+00 0.905D+00
 Coeff:     -0.493D-04 0.147D-03 0.862D-03 0.147D-02-0.862D-03-0.630D-02
 Coeff:     -0.190D-01 0.155D-01 0.146D+00 0.121D-01-0.234D+00-0.223D+00
 Coeff:      0.402D+00 0.905D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=7.44D-06 MaxDP=9.95D-04 DE=-1.11D-05 OVMax= 2.37D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.72D-06    CP:  1.03D+00  3.62D-01  9.68D-01  9.27D-01  9.87D-01
                    CP:  1.13D+00  1.54D+00  1.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.98D+00  1.30D+00
 E= -2905.09332572881     Delta-E=       -0.000000912339 Rises=F Damp=F
 DIIS: error= 4.63D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09332572881     IErMin=15 ErrMin= 4.63D-06
 ErrMax= 4.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-08 BMatP= 3.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-04 0.329D-04 0.268D-04 0.139D-03-0.147D-02-0.355D-02
 Coeff-Com: -0.299D-03-0.318D-02-0.424D-01 0.401D-01 0.116D+00-0.992D-01
 Coeff-Com: -0.217D+00 0.274D+00 0.936D+00
 Coeff:     -0.243D-04 0.329D-04 0.268D-04 0.139D-03-0.147D-02-0.355D-02
 Coeff:     -0.299D-03-0.318D-02-0.424D-01 0.401D-01 0.116D+00-0.992D-01
 Coeff:     -0.217D+00 0.274D+00 0.936D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.94D-06 MaxDP=5.42D-04 DE=-9.12D-07 OVMax= 7.52D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.48D-07    CP:  1.03D+00  3.62D-01  9.68D-01  9.27D-01  9.88D-01
                    CP:  1.14D+00  1.54D+00  1.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  1.44D+00  1.30D+00
 E= -2905.09332581734     Delta-E=       -0.000000088535 Rises=F Damp=F
 DIIS: error= 3.86D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09332581734     IErMin=16 ErrMin= 3.86D-06
 ErrMax= 3.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 6.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-05-0.612D-05-0.694D-04-0.694D-04-0.376D-03-0.786D-03
 Coeff-Com:  0.109D-02-0.438D-02-0.281D-01 0.210D-01 0.670D-01-0.242D-01
 Coeff-Com: -0.142D+00 0.333D-01 0.450D+00 0.628D+00
 Coeff:     -0.302D-05-0.612D-05-0.694D-04-0.694D-04-0.376D-03-0.786D-03
 Coeff:      0.109D-02-0.438D-02-0.281D-01 0.210D-01 0.670D-01-0.242D-01
 Coeff:     -0.142D+00 0.333D-01 0.450D+00 0.628D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=7.37D-07 MaxDP=9.74D-05 DE=-8.85D-08 OVMax= 1.21D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  1.03D+00  3.62D-01  9.68D-01  9.27D-01  9.88D-01
                    CP:  1.13D+00  1.54D+00  1.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.06D+00  1.46D+00  1.36D+00
                    CP:  1.05D+00
 E= -2905.09332582615     Delta-E=       -0.000000008807 Rises=F Damp=F
 DIIS: error= 3.47D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09332582615     IErMin=17 ErrMin= 3.47D-06
 ErrMax= 3.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-09 BMatP= 2.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-05-0.899D-05-0.447D-04-0.647D-04 0.223D-03 0.527D-03
 Coeff-Com:  0.563D-04-0.226D-02-0.258D-02 0.549D-02 0.191D-02 0.220D-02
 Coeff-Com: -0.945D-02-0.217D-01-0.118D-01 0.205D+00 0.833D+00
 Coeff:      0.419D-05-0.899D-05-0.447D-04-0.647D-04 0.223D-03 0.527D-03
 Coeff:      0.563D-04-0.226D-02-0.258D-02 0.549D-02 0.191D-02 0.220D-02
 Coeff:     -0.945D-02-0.217D-01-0.118D-01 0.205D+00 0.833D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.91D-07 MaxDP=4.95D-05 DE=-8.81D-09 OVMax= 2.81D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  1.03D+00  3.62D-01  9.68D-01  9.27D-01  9.88D-01
                    CP:  1.13D+00  1.53D+00  1.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00  1.48D+00  1.36D+00
                    CP:  1.05D+00  1.09D+00
 E= -2905.09332582957     Delta-E=       -0.000000003421 Rises=F Damp=F
 DIIS: error= 3.25D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09332582957     IErMin=18 ErrMin= 3.25D-06
 ErrMax= 3.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 4.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-05 0.129D-06 0.128D-05-0.487D-05 0.990D-04 0.253D-03
 Coeff-Com: -0.658D-04 0.506D-03 0.326D-02-0.260D-02-0.988D-02 0.330D-02
 Coeff-Com:  0.250D-01-0.491D-02-0.942D-01-0.131D+00 0.755D-01 0.113D+01
 Coeff:      0.106D-05 0.129D-06 0.128D-05-0.487D-05 0.990D-04 0.253D-03
 Coeff:     -0.658D-04 0.506D-03 0.326D-02-0.260D-02-0.988D-02 0.330D-02
 Coeff:      0.250D-01-0.491D-02-0.942D-01-0.131D+00 0.755D-01 0.113D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.00D-07 MaxDP=4.01D-05 DE=-3.42D-09 OVMax= 3.44D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.03D+00  3.62D-01  9.68D-01  9.27D-01  9.88D-01
                    CP:  1.13D+00  1.53D+00  1.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00  1.47D+00  1.37D+00
                    CP:  1.10D+00  1.30D+00  1.30D+00
 E= -2905.09332583299     Delta-E=       -0.000000003415 Rises=F Damp=F
 DIIS: error= 2.83D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09332583299     IErMin=19 ErrMin= 2.83D-06
 ErrMax= 2.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-05 0.415D-05 0.257D-04 0.361D-04-0.115D-03-0.322D-03
 Coeff-Com:  0.358D-04 0.113D-02 0.491D-03-0.301D-02 0.122D-02 0.163D-03
 Coeff-Com:  0.880D-04 0.633D-02 0.143D-01-0.823D-01-0.417D+00-0.939D-01
 Coeff-Com:  0.157D+01
 Coeff:     -0.228D-05 0.415D-05 0.257D-04 0.361D-04-0.115D-03-0.322D-03
 Coeff:      0.358D-04 0.113D-02 0.491D-03-0.301D-02 0.122D-02 0.163D-03
 Coeff:      0.880D-04 0.633D-02 0.143D-01-0.823D-01-0.417D+00-0.939D-01
 Coeff:      0.157D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.06D-07 MaxDP=2.27D-05 DE=-3.42D-09 OVMax= 5.20D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.27D-08    CP:  1.03D+00  3.62D-01  9.68D-01  9.27D-01  9.88D-01
                    CP:  1.13D+00  1.53D+00  1.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00  1.47D+00  1.37D+00
                    CP:  1.14D+00  1.52D+00  1.83D+00  2.19D+00
 E= -2905.09332583698     Delta-E=       -0.000000003991 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09332583698     IErMin=20 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-10 BMatP= 1.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-06-0.143D-05-0.211D-05-0.211D-05-0.722D-04-0.188D-03
 Coeff-Com:  0.116D-04-0.393D-03-0.125D-02 0.112D-02 0.476D-02-0.879D-03
 Coeff-Com: -0.149D-01 0.538D-03 0.658D-01 0.119D+00-0.175D-01-0.981D+00
 Coeff-Com: -0.162D+00 0.199D+01
 Coeff:     -0.136D-06-0.143D-05-0.211D-05-0.211D-05-0.722D-04-0.188D-03
 Coeff:      0.116D-04-0.393D-03-0.125D-02 0.112D-02 0.476D-02-0.879D-03
 Coeff:     -0.149D-01 0.538D-03 0.658D-01 0.119D+00-0.175D-01-0.981D+00
 Coeff:     -0.162D+00 0.199D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.97D-07 MaxDP=3.70D-05 DE=-3.99D-09 OVMax= 8.10D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09332584142     Delta-E=       -0.000000004443 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09332584142     IErMin=20 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 7.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-06-0.126D-04-0.955D-05 0.117D-03 0.244D-03-0.299D-03
 Coeff-Com: -0.115D-02-0.515D-03 0.349D-02-0.188D-03-0.292D-02-0.211D-03
 Coeff-Com:  0.250D-02-0.406D-02 0.379D-01 0.208D+00 0.251D-01-0.900D+00
 Coeff-Com:  0.958D-01 0.154D+01
 Coeff:     -0.164D-06-0.126D-04-0.955D-05 0.117D-03 0.244D-03-0.299D-03
 Coeff:     -0.115D-02-0.515D-03 0.349D-02-0.188D-03-0.292D-02-0.211D-03
 Coeff:      0.250D-02-0.406D-02 0.379D-01 0.208D+00 0.251D-01-0.900D+00
 Coeff:      0.958D-01 0.154D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.61D-07 MaxDP=3.70D-05 DE=-4.44D-09 OVMax= 6.65D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.47D-07    CP:  1.00D+00
 E= -2905.09332584313     Delta-E=       -0.000000001713 Rises=F Damp=F
 DIIS: error= 4.63D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09332584313     IErMin=20 ErrMin= 4.63D-07
 ErrMax= 4.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-11 BMatP= 3.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.531D-05-0.468D-05 0.588D-04 0.151D-03-0.589D-04-0.178D-03
 Coeff-Com: -0.109D-03 0.693D-03-0.122D-02-0.483D-03 0.445D-02 0.120D-02
 Coeff-Com: -0.243D-01-0.323D-01 0.733D-01 0.382D+00-0.237D+00-0.732D+00
 Coeff-Com:  0.503D+00 0.106D+01
 Coeff:     -0.531D-05-0.468D-05 0.588D-04 0.151D-03-0.589D-04-0.178D-03
 Coeff:     -0.109D-03 0.693D-03-0.122D-02-0.483D-03 0.445D-02 0.120D-02
 Coeff:     -0.243D-01-0.323D-01 0.733D-01 0.382D+00-0.237D+00-0.732D+00
 Coeff:      0.503D+00 0.106D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=2.22D-05 DE=-1.71D-09 OVMax= 3.24D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.27D-08    CP:  1.00D+00  1.45D+00
 E= -2905.09332584353     Delta-E=       -0.000000000402 Rises=F Damp=F
 DIIS: error= 2.60D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09332584353     IErMin=20 ErrMin= 2.60D-07
 ErrMax= 2.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 9.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-05-0.119D-04-0.108D-04 0.829D-04 0.229D-03-0.539D-04
 Coeff-Com: -0.665D-03-0.195D-04 0.691D-03 0.780D-03-0.556D-03-0.567D-02
 Coeff-Com: -0.191D-01-0.299D-01 0.123D+00 0.162D+00-0.279D+00-0.257D+00
 Coeff-Com:  0.367D+00 0.939D+00
 Coeff:     -0.113D-05-0.119D-04-0.108D-04 0.829D-04 0.229D-03-0.539D-04
 Coeff:     -0.665D-03-0.195D-04 0.691D-03 0.780D-03-0.556D-03-0.567D-02
 Coeff:     -0.191D-01-0.299D-01 0.123D+00 0.162D+00-0.279D+00-0.257D+00
 Coeff:      0.367D+00 0.939D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=6.23D-08 MaxDP=1.99D-05 DE=-4.02D-10 OVMax= 1.20D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.49D-08    CP:  1.00D+00  1.61D+00  1.00D+00
 E= -2905.09332584363     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 1.96D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09332584363     IErMin=20 ErrMin= 1.96D-07
 ErrMax= 1.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-12 BMatP= 2.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-05-0.194D-04-0.341D-05-0.533D-04-0.113D-05 0.685D-04
 Coeff-Com:  0.314D-03-0.816D-04-0.109D-02-0.228D-03 0.539D-02 0.724D-02
 Coeff-Com: -0.128D-01-0.800D-01 0.424D-01 0.157D+00-0.972D-01-0.252D+00
 Coeff-Com: -0.996D-02 0.124D+01
 Coeff:     -0.344D-05-0.194D-04-0.341D-05-0.533D-04-0.113D-05 0.685D-04
 Coeff:      0.314D-03-0.816D-04-0.109D-02-0.228D-03 0.539D-02 0.724D-02
 Coeff:     -0.128D-01-0.800D-01 0.424D-01 0.157D+00-0.972D-01-0.252D+00
 Coeff:     -0.996D-02 0.124D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.60D-08 MaxDP=5.03D-06 DE=-9.28D-11 OVMax= 4.85D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  1.66D+00  1.14D+00  1.32D+00
 E= -2905.09332584368     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09332584368     IErMin=20 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-12 BMatP= 9.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.386D-05-0.166D-04-0.648D-04-0.814D-05 0.231D-03 0.770D-04
 Coeff-Com: -0.334D-03-0.406D-03 0.510D-03 0.310D-02 0.623D-02 0.225D-02
 Coeff-Com: -0.585D-01-0.328D-01 0.129D+00 0.546D-01-0.180D+00-0.320D+00
 Coeff-Com:  0.249D+00 0.115D+01
 Coeff:     -0.386D-05-0.166D-04-0.648D-04-0.814D-05 0.231D-03 0.770D-04
 Coeff:     -0.334D-03-0.406D-03 0.510D-03 0.310D-02 0.623D-02 0.225D-02
 Coeff:     -0.585D-01-0.328D-01 0.129D+00 0.546D-01-0.180D+00-0.320D+00
 Coeff:      0.249D+00 0.115D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=3.30D-06 DE=-5.46D-11 OVMax= 3.20D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.34D-09    CP:  1.00D+00  1.69D+00  1.21D+00  1.54D+00  1.62D+00
 E= -2905.09332584363     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09332584368     IErMin=20 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 5.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.643D-05 0.917D-05-0.946D-04 0.420D-04 0.754D-04-0.286D-04
 Coeff-Com:  0.949D-04 0.248D-03-0.112D-02-0.102D-02 0.733D-02 0.222D-01
 Coeff-Com: -0.267D-01-0.472D-01 0.524D-01 0.926D-01-0.356D-01-0.585D+00
 Coeff-Com:  0.142D+00 0.138D+01
 Coeff:     -0.643D-05 0.917D-05-0.946D-04 0.420D-04 0.754D-04-0.286D-04
 Coeff:      0.949D-04 0.248D-03-0.112D-02-0.102D-02 0.733D-02 0.222D-01
 Coeff:     -0.267D-01-0.472D-01 0.524D-01 0.926D-01-0.356D-01-0.585D+00
 Coeff:      0.142D+00 0.138D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=1.73D-06 DE= 5.28D-11 OVMax= 3.01D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.78D-09    CP:  1.00D+00  1.70D+00  1.28D+00  1.71D+00  1.95D+00
                    CP:  1.56D+00
 E= -2905.09332584374     Delta-E=       -0.000000000114 Rises=F Damp=F
 DIIS: error= 9.86D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09332584374     IErMin=20 ErrMin= 9.86D-08
 ErrMax= 9.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 2.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.441D-04 0.992D-04-0.137D-03-0.168D-03 0.175D-03 0.286D-03
 Coeff-Com: -0.270D-03-0.174D-02-0.332D-02-0.111D-02 0.301D-01 0.156D-01
 Coeff-Com: -0.668D-01-0.232D-01 0.930D-01 0.158D+00-0.140D+00-0.589D+00
 Coeff-Com: -0.124D-01 0.154D+01
 Coeff:      0.441D-04 0.992D-04-0.137D-03-0.168D-03 0.175D-03 0.286D-03
 Coeff:     -0.270D-03-0.174D-02-0.332D-02-0.111D-02 0.301D-01 0.156D-01
 Coeff:     -0.668D-01-0.232D-01 0.930D-01 0.158D+00-0.140D+00-0.589D+00
 Coeff:     -0.124D-01 0.154D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=9.46D-09 MaxDP=1.02D-06 DE=-1.14D-10 OVMax= 3.01D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.00D-09    CP:  1.00D+00  1.71D+00  1.31D+00  1.79D+00  2.25D+00
                    CP:  2.17D+00  1.56D+00
 E= -2905.09332584364     Delta-E=        0.000000000102 Rises=F Damp=F
 DIIS: error= 6.85D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09332584374     IErMin=20 ErrMin= 6.85D-08
 ErrMax= 6.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-13 BMatP= 1.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-04-0.339D-04 0.395D-04 0.361D-04-0.270D-03-0.140D-03
 Coeff-Com:  0.138D-02 0.886D-03-0.727D-02-0.188D-01 0.270D-01 0.352D-01
 Coeff-Com: -0.490D-01-0.658D-01 0.487D-01 0.433D+00-0.202D+00-0.962D+00
 Coeff-Com:  0.191D+00 0.157D+01
 Coeff:      0.317D-04-0.339D-04 0.395D-04 0.361D-04-0.270D-03-0.140D-03
 Coeff:      0.138D-02 0.886D-03-0.727D-02-0.188D-01 0.270D-01 0.352D-01
 Coeff:     -0.490D-01-0.658D-01 0.487D-01 0.433D+00-0.202D+00-0.962D+00
 Coeff:      0.191D+00 0.157D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=2.20D-06 DE= 1.02D-10 OVMax= 3.10D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.42D-09    CP:  1.00D+00  1.72D+00  1.30D+00  1.86D+00  2.38D+00
                    CP:  2.49D+00  2.27D+00  2.20D+00
 E= -2905.09332584372     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 3.66D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09332584374     IErMin=20 ErrMin= 3.66D-08
 ErrMax= 3.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-13 BMatP= 9.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-04-0.729D-05-0.136D-03-0.240D-05 0.320D-03 0.959D-03
 Coeff-Com:  0.733D-03-0.305D-02-0.185D-01 0.217D-02 0.439D-01-0.358D-02
 Coeff-Com: -0.725D-01-0.723D-01 0.239D+00 0.306D+00-0.408D+00-0.101D+01
 Coeff-Com:  0.783D+00 0.121D+01
 Coeff:      0.332D-04-0.729D-05-0.136D-03-0.240D-05 0.320D-03 0.959D-03
 Coeff:      0.733D-03-0.305D-02-0.185D-01 0.217D-02 0.439D-01-0.358D-02
 Coeff:     -0.725D-01-0.723D-01 0.239D+00 0.306D+00-0.408D+00-0.101D+01
 Coeff:      0.783D+00 0.121D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=9.30D-09 MaxDP=1.71D-06 DE=-7.82D-11 OVMax= 2.78D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.19D-09    CP:  1.00D+00  1.72D+00  1.30D+00  1.90D+00  2.48D+00
                    CP:  2.82D+00  2.79D+00  3.00D+00  1.80D+00
 E= -2905.09332584360     Delta-E=        0.000000000118 Rises=F Damp=F
 DIIS: error= 9.92D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.09332584374     IErMin=20 ErrMin= 9.92D-09
 ErrMax= 9.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-14 BMatP= 4.33D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-04-0.108D-04 0.824D-04-0.199D-05-0.111D-03 0.208D-03
 Coeff-Com:  0.820D-03-0.252D-02-0.451D-02 0.836D-02 0.633D-02-0.109D-01
 Coeff-Com: -0.291D-01-0.164D-01 0.126D+00 0.910D-01-0.284D+00-0.179D+00
 Coeff-Com:  0.282D+00 0.101D+01
 Coeff:     -0.177D-04-0.108D-04 0.824D-04-0.199D-05-0.111D-03 0.208D-03
 Coeff:      0.820D-03-0.252D-02-0.451D-02 0.836D-02 0.633D-02-0.109D-01
 Coeff:     -0.291D-01-0.164D-01 0.126D+00 0.910D-01-0.284D+00-0.179D+00
 Coeff:      0.282D+00 0.101D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=2.93D-09 MaxDP=3.95D-07 DE= 1.18D-10 OVMax= 7.83D-07

 Error on total polarization charges =  0.01621
 SCF Done:  E(UBHandHLYP) =  -2905.09332584     A.U. after   30 cycles
            NFock= 30  Conv=0.29D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.900583701370D+03 PE=-1.112511277965D+04 EE= 3.193980783042D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Fri Jul 23 15:00:15 2021, MaxMem=  4294967296 cpu:     13499.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.98610999D+02


 **** Warning!!: The largest beta MO coefficient is  0.97874789D+02

 Leave Link  801 at Fri Jul 23 15:00:16 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 23 15:00:17 2021, MaxMem=  4294967296 cpu:        25.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 15:00:18 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     247
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 15:14:22 2021, MaxMem=  4294967296 cpu:     13424.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.64D+02 2.53D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.28D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.80D-01 1.21D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.58D-03 9.95D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.32D-05 7.20D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.07D-07 4.74D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.29D-09 3.52D-06.
     39 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.13D-11 4.58D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.89D-13 2.36D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.63D-15 5.37D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 2.04D-15 3.01D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 3.74D-15 3.99D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 5.17D-16 1.51D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   877 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      219.16 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 16:41:41 2021, MaxMem=  4294967296 cpu:     83707.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.39596-102.74212 -39.76897 -34.85996 -34.82478
 Alpha  occ. eigenvalues --  -34.82187 -19.76533 -19.76474 -19.72161 -19.72054
 Alpha  occ. eigenvalues --  -14.86485 -14.86419 -10.77325 -10.77024 -10.66806
 Alpha  occ. eigenvalues --  -10.66491 -10.61100 -10.60911 -10.57859 -10.57752
 Alpha  occ. eigenvalues --  -10.57587 -10.57157  -9.81886  -7.46914  -7.46642
 Alpha  occ. eigenvalues --   -7.46637  -4.79676  -3.27046  -3.20103  -3.19544
 Alpha  occ. eigenvalues --   -1.31165  -1.30978  -1.21305  -1.21159  -1.09134
 Alpha  occ. eigenvalues --   -1.08854  -0.94093  -0.93785  -0.86306  -0.85852
 Alpha  occ. eigenvalues --   -0.85727  -0.80114  -0.79670  -0.75052  -0.74947
 Alpha  occ. eigenvalues --   -0.69624  -0.69352  -0.66701  -0.65647  -0.64239
 Alpha  occ. eigenvalues --   -0.63834  -0.62848  -0.62309  -0.59867  -0.59470
 Alpha  occ. eigenvalues --   -0.58969  -0.57541  -0.57050  -0.56309  -0.55883
 Alpha  occ. eigenvalues --   -0.55246  -0.54859  -0.53968  -0.52754  -0.52258
 Alpha  occ. eigenvalues --   -0.52149  -0.50842  -0.49224  -0.47894  -0.47474
 Alpha  occ. eigenvalues --   -0.46864  -0.46140  -0.45582  -0.44709  -0.44046
 Alpha  occ. eigenvalues --   -0.43538  -0.42577  -0.42071  -0.41346  -0.41271
 Alpha  occ. eigenvalues --   -0.41096  -0.40582  -0.39950  -0.39160  -0.34831
 Alpha  occ. eigenvalues --   -0.34048  -0.33752
 Alpha virt. eigenvalues --   -0.00676   0.00949   0.01132   0.01531   0.01794
 Alpha virt. eigenvalues --    0.02301   0.02582   0.02777   0.03348   0.04304
 Alpha virt. eigenvalues --    0.04429   0.04673   0.05020   0.05303   0.05574
 Alpha virt. eigenvalues --    0.06092   0.06296   0.06854   0.06915   0.07427
 Alpha virt. eigenvalues --    0.08250   0.08451   0.08682   0.09000   0.09515
 Alpha virt. eigenvalues --    0.09725   0.10233   0.10546   0.10874   0.11154
 Alpha virt. eigenvalues --    0.11409   0.11736   0.12116   0.12237   0.12709
 Alpha virt. eigenvalues --    0.13290   0.13713   0.13960   0.14160   0.14315
 Alpha virt. eigenvalues --    0.14771   0.14918   0.15259   0.15425   0.15587
 Alpha virt. eigenvalues --    0.15739   0.16076   0.16274   0.16570   0.16658
 Alpha virt. eigenvalues --    0.17022   0.17228   0.17396   0.17822   0.17986
 Alpha virt. eigenvalues --    0.18111   0.18550   0.18642   0.19324   0.19555
 Alpha virt. eigenvalues --    0.19765   0.19966   0.20051   0.20257   0.20475
 Alpha virt. eigenvalues --    0.21338   0.21517   0.21844   0.21960   0.22629
 Alpha virt. eigenvalues --    0.22738   0.22973   0.23166   0.24074   0.24443
 Alpha virt. eigenvalues --    0.24788   0.25095   0.25303   0.25444   0.26388
 Alpha virt. eigenvalues --    0.26733   0.26923   0.27254   0.27366   0.27821
 Alpha virt. eigenvalues --    0.28204   0.28330   0.28486   0.28948   0.29313
 Alpha virt. eigenvalues --    0.29490   0.30056   0.30484   0.30512   0.31021
 Alpha virt. eigenvalues --    0.31833   0.32389   0.32506   0.32979   0.33176
 Alpha virt. eigenvalues --    0.33401   0.33707   0.34276   0.34680   0.35023
 Alpha virt. eigenvalues --    0.35435   0.35725   0.36181   0.36497   0.36689
 Alpha virt. eigenvalues --    0.37136   0.37352   0.37672   0.38124   0.38381
 Alpha virt. eigenvalues --    0.38750   0.39225   0.40074   0.40862   0.41052
 Alpha virt. eigenvalues --    0.41307   0.42218   0.42804   0.43480   0.43918
 Alpha virt. eigenvalues --    0.44315   0.45840   0.46163   0.46781   0.47391
 Alpha virt. eigenvalues --    0.48067   0.48256   0.49401   0.49517   0.50165
 Alpha virt. eigenvalues --    0.50811   0.51439   0.51986   0.52774   0.53490
 Alpha virt. eigenvalues --    0.54353   0.54677   0.55412   0.55855   0.56500
 Alpha virt. eigenvalues --    0.57529   0.57938   0.59515   0.59922   0.60121
 Alpha virt. eigenvalues --    0.60545   0.61576   0.62233   0.62715   0.63386
 Alpha virt. eigenvalues --    0.63861   0.64945   0.66003   0.67110   0.67562
 Alpha virt. eigenvalues --    0.67954   0.69263   0.70541   0.71174   0.71423
 Alpha virt. eigenvalues --    0.72169   0.72810   0.73406   0.73650   0.73889
 Alpha virt. eigenvalues --    0.74036   0.74351   0.75324   0.75664   0.76419
 Alpha virt. eigenvalues --    0.76806   0.77349   0.77860   0.78520   0.78769
 Alpha virt. eigenvalues --    0.80079   0.80313   0.80908   0.81291   0.81449
 Alpha virt. eigenvalues --    0.82589   0.82808   0.83999   0.84481   0.84676
 Alpha virt. eigenvalues --    0.85789   0.85980   0.87082   0.87435   0.88089
 Alpha virt. eigenvalues --    0.89198   0.90358   0.92619   0.93884   0.95550
 Alpha virt. eigenvalues --    0.96678   0.98983   0.99796   1.00645   1.01853
 Alpha virt. eigenvalues --    1.04118   1.05216   1.06015   1.07048   1.07732
 Alpha virt. eigenvalues --    1.08599   1.09106   1.10145   1.12288   1.13231
 Alpha virt. eigenvalues --    1.14397   1.15460   1.16580   1.18304   1.18530
 Alpha virt. eigenvalues --    1.20373   1.21552   1.22432   1.22880   1.23692
 Alpha virt. eigenvalues --    1.25241   1.25592   1.26000   1.27147   1.28007
 Alpha virt. eigenvalues --    1.28948   1.30737   1.30974   1.32346   1.33444
 Alpha virt. eigenvalues --    1.34772   1.35222   1.37931   1.39120   1.39609
 Alpha virt. eigenvalues --    1.42159   1.43412   1.43958   1.47035   1.48686
 Alpha virt. eigenvalues --    1.49783   1.51180   1.52442   1.53984   1.54496
 Alpha virt. eigenvalues --    1.55268   1.56115   1.56591   1.56769   1.57063
 Alpha virt. eigenvalues --    1.57976   1.59591   1.60416   1.61850   1.62588
 Alpha virt. eigenvalues --    1.63211   1.64348   1.65013   1.65485   1.67145
 Alpha virt. eigenvalues --    1.67570   1.68353   1.68504   1.69172   1.69696
 Alpha virt. eigenvalues --    1.70257   1.71164   1.71514   1.73280   1.73641
 Alpha virt. eigenvalues --    1.74252   1.75328   1.76733   1.77367   1.77813
 Alpha virt. eigenvalues --    1.78554   1.79053   1.80972   1.81923   1.82040
 Alpha virt. eigenvalues --    1.83114   1.85584   1.86200   1.86357   1.86705
 Alpha virt. eigenvalues --    1.88458   1.88954   1.90802   1.91070   1.92074
 Alpha virt. eigenvalues --    1.93375   1.94291   1.95405   1.96627   1.97693
 Alpha virt. eigenvalues --    1.98124   1.98668   2.00135   2.00682   2.02371
 Alpha virt. eigenvalues --    2.04185   2.06565   2.07374   2.07765   2.08656
 Alpha virt. eigenvalues --    2.09193   2.10828   2.11991   2.12166   2.12821
 Alpha virt. eigenvalues --    2.16151   2.17237   2.17798   2.18227   2.19827
 Alpha virt. eigenvalues --    2.20828   2.22177   2.22205   2.23566   2.26358
 Alpha virt. eigenvalues --    2.26497   2.27847   2.30108   2.30686   2.31264
 Alpha virt. eigenvalues --    2.32412   2.34230   2.36381   2.38904   2.39811
 Alpha virt. eigenvalues --    2.40907   2.41956   2.43368   2.44482   2.44770
 Alpha virt. eigenvalues --    2.48909   2.49663   2.51838   2.51918   2.58645
 Alpha virt. eigenvalues --    2.58919   2.59912   2.60988   2.62945   2.63134
 Alpha virt. eigenvalues --    2.63587   2.63951   2.64252   2.65265   2.65652
 Alpha virt. eigenvalues --    2.66277   2.66438   2.68010   2.68590   2.69038
 Alpha virt. eigenvalues --    2.70230   2.71559   2.72311   2.73014   2.74111
 Alpha virt. eigenvalues --    2.74684   2.75507   2.75959   2.77088   2.78349
 Alpha virt. eigenvalues --    2.79595   2.79726   2.82710   2.83825   2.84653
 Alpha virt. eigenvalues --    2.85387   2.85526   2.88190   2.89214   2.89437
 Alpha virt. eigenvalues --    2.91363   2.92551   2.93849   2.95931   2.97534
 Alpha virt. eigenvalues --    2.98653   2.99928   3.02057   3.02649   3.03495
 Alpha virt. eigenvalues --    3.05535   3.07009   3.08071   3.09698   3.11322
 Alpha virt. eigenvalues --    3.11988   3.12104   3.14385   3.15722   3.16255
 Alpha virt. eigenvalues --    3.17941   3.19116   3.19954   3.21627   3.24257
 Alpha virt. eigenvalues --    3.26691   3.30010   3.31518   3.33358   3.34127
 Alpha virt. eigenvalues --    3.34731   3.35942   3.37769   3.38415   3.40688
 Alpha virt. eigenvalues --    3.43138   3.48904   3.50446   3.60053   3.61755
 Alpha virt. eigenvalues --    3.71786   3.74112   3.74590   3.76811   3.81348
 Alpha virt. eigenvalues --    3.84461   3.94645   3.94836   3.94910   3.95161
 Alpha virt. eigenvalues --    3.97022   3.97790   3.99356   3.99688   4.00201
 Alpha virt. eigenvalues --    4.00541   4.01191   4.02451   4.03204   4.04378
 Alpha virt. eigenvalues --    4.05315   4.06435   4.07788   4.13267   4.16410
 Alpha virt. eigenvalues --    4.22004   4.22383   4.24769   4.27397   4.29574
 Alpha virt. eigenvalues --    4.40736   4.42310   4.44887   4.46720   4.48884
 Alpha virt. eigenvalues --    4.50389   4.87341   4.90258   4.97914   4.98466
 Alpha virt. eigenvalues --    5.18791   5.21380   5.24510   5.26420   5.43503
 Alpha virt. eigenvalues --    5.46512   5.60343   5.60880   5.84160   5.85187
 Alpha virt. eigenvalues --    6.09651   6.12126   7.60023   7.63066   7.66315
 Alpha virt. eigenvalues --    7.73185   7.77965  10.10519  10.11669  10.14399
 Alpha virt. eigenvalues --   10.26302  24.21211  24.21791  24.24353  24.26129
 Alpha virt. eigenvalues --   24.26695  24.28200  24.41479  24.42098  24.42228
 Alpha virt. eigenvalues --   24.42544  26.33691  26.63976  26.80146  32.98163
 Alpha virt. eigenvalues --   36.08179  36.12306  43.70463  43.72496  43.81570
 Alpha virt. eigenvalues --   50.48023  50.48982  50.61562  50.62275 185.51272
 Alpha virt. eigenvalues --  217.15831 982.30339
  Beta  occ. eigenvalues -- -325.39585-102.74156 -39.73986 -34.81615 -34.80723
  Beta  occ. eigenvalues --  -34.80607 -19.76532 -19.76473 -19.72100 -19.71993
  Beta  occ. eigenvalues --  -14.86300 -14.86247 -10.77325 -10.77022 -10.66810
  Beta  occ. eigenvalues --  -10.66496 -10.61100 -10.60904 -10.57859 -10.57751
  Beta  occ. eigenvalues --  -10.57587 -10.57156  -9.81830  -7.46720  -7.46610
  Beta  occ. eigenvalues --   -7.46605  -4.73171  -3.15439  -3.15348  -3.13915
  Beta  occ. eigenvalues --   -1.31126  -1.30941  -1.21222  -1.21074  -1.08813
  Beta  occ. eigenvalues --   -1.08573  -0.94038  -0.93713  -0.86114  -0.85822
  Beta  occ. eigenvalues --   -0.85457  -0.80105  -0.79655  -0.74995  -0.74868
  Beta  occ. eigenvalues --   -0.69570  -0.69290  -0.66223  -0.64476  -0.64021
  Beta  occ. eigenvalues --   -0.62864  -0.62285  -0.59940  -0.59150  -0.58768
  Beta  occ. eigenvalues --   -0.57022  -0.56661  -0.54952  -0.54616  -0.54224
  Beta  occ. eigenvalues --   -0.52853  -0.52453  -0.52202  -0.52046  -0.51467
  Beta  occ. eigenvalues --   -0.50778  -0.49077  -0.48218  -0.47438  -0.47108
  Beta  occ. eigenvalues --   -0.46149  -0.45621  -0.44596  -0.43983  -0.43748
  Beta  occ. eigenvalues --   -0.42488  -0.42091  -0.42018  -0.41260  -0.41081
  Beta  occ. eigenvalues --   -0.40495  -0.40180  -0.39730  -0.35497  -0.33887
  Beta  occ. eigenvalues --   -0.33599
  Beta virt. eigenvalues --   -0.06577  -0.00429   0.00960   0.01165   0.01541
  Beta virt. eigenvalues --    0.01816   0.02313   0.02626   0.02798   0.03367
  Beta virt. eigenvalues --    0.04425   0.04475   0.04791   0.05027   0.05370
  Beta virt. eigenvalues --    0.05582   0.06101   0.06376   0.06868   0.06962
  Beta virt. eigenvalues --    0.07437   0.08353   0.08509   0.08686   0.09020
  Beta virt. eigenvalues --    0.09601   0.09751   0.10393   0.10559   0.10910
  Beta virt. eigenvalues --    0.11168   0.11419   0.11867   0.12169   0.12255
  Beta virt. eigenvalues --    0.12713   0.13301   0.13735   0.13989   0.14177
  Beta virt. eigenvalues --    0.14321   0.14790   0.14941   0.15270   0.15443
  Beta virt. eigenvalues --    0.15594   0.15758   0.16101   0.16295   0.16603
  Beta virt. eigenvalues --    0.16699   0.17124   0.17261   0.17403   0.17884
  Beta virt. eigenvalues --    0.18016   0.18140   0.18567   0.18664   0.19363
  Beta virt. eigenvalues --    0.19586   0.19788   0.19979   0.20065   0.20290
  Beta virt. eigenvalues --    0.20503   0.21357   0.21594   0.21876   0.21983
  Beta virt. eigenvalues --    0.22671   0.22779   0.23007   0.23193   0.24091
  Beta virt. eigenvalues --    0.24474   0.24797   0.25116   0.25320   0.25473
  Beta virt. eigenvalues --    0.26432   0.26782   0.26946   0.27274   0.27401
  Beta virt. eigenvalues --    0.27855   0.28267   0.28353   0.28540   0.28985
  Beta virt. eigenvalues --    0.29353   0.29512   0.30083   0.30513   0.30525
  Beta virt. eigenvalues --    0.31049   0.31854   0.32461   0.32525   0.33012
  Beta virt. eigenvalues --    0.33197   0.33425   0.33766   0.34314   0.34713
  Beta virt. eigenvalues --    0.35077   0.35459   0.35753   0.36221   0.36520
  Beta virt. eigenvalues --    0.36711   0.37151   0.37399   0.37717   0.38170
  Beta virt. eigenvalues --    0.38412   0.38782   0.39250   0.40093   0.40913
  Beta virt. eigenvalues --    0.41094   0.41342   0.42241   0.42867   0.43562
  Beta virt. eigenvalues --    0.43995   0.44359   0.45871   0.46223   0.46830
  Beta virt. eigenvalues --    0.47446   0.48091   0.48327   0.49511   0.49567
  Beta virt. eigenvalues --    0.50196   0.50860   0.51523   0.52005   0.52890
  Beta virt. eigenvalues --    0.53555   0.54390   0.54743   0.55482   0.55906
  Beta virt. eigenvalues --    0.56562   0.57631   0.57997   0.59543   0.59949
  Beta virt. eigenvalues --    0.60137   0.60605   0.61614   0.62270   0.62735
  Beta virt. eigenvalues --    0.63423   0.63921   0.65010   0.66062   0.67140
  Beta virt. eigenvalues --    0.67605   0.67991   0.69314   0.70639   0.71208
  Beta virt. eigenvalues --    0.71475   0.72257   0.72868   0.73434   0.73674
  Beta virt. eigenvalues --    0.73912   0.74103   0.74366   0.75331   0.75688
  Beta virt. eigenvalues --    0.76487   0.76894   0.77367   0.77918   0.78540
  Beta virt. eigenvalues --    0.78804   0.80118   0.80340   0.80961   0.81373
  Beta virt. eigenvalues --    0.81550   0.82641   0.82975   0.84011   0.84537
  Beta virt. eigenvalues --    0.84791   0.85878   0.85987   0.87240   0.87451
  Beta virt. eigenvalues --    0.88106   0.89299   0.90800   0.92673   0.93994
  Beta virt. eigenvalues --    0.95607   0.96867   0.99021   0.99891   1.00724
  Beta virt. eigenvalues --    1.02000   1.04297   1.05295   1.06106   1.07097
  Beta virt. eigenvalues --    1.07837   1.08645   1.09335   1.10349   1.12384
  Beta virt. eigenvalues --    1.13342   1.14433   1.15505   1.16641   1.18368
  Beta virt. eigenvalues --    1.18641   1.20412   1.21595   1.22519   1.22960
  Beta virt. eigenvalues --    1.23809   1.25276   1.25619   1.26036   1.27195
  Beta virt. eigenvalues --    1.28036   1.28992   1.30782   1.31014   1.32446
  Beta virt. eigenvalues --    1.33509   1.34817   1.35264   1.38004   1.39146
  Beta virt. eigenvalues --    1.39676   1.42224   1.43537   1.44055   1.47082
  Beta virt. eigenvalues --    1.48735   1.49805   1.51237   1.52540   1.54032
  Beta virt. eigenvalues --    1.54580   1.55305   1.56160   1.56600   1.56783
  Beta virt. eigenvalues --    1.57087   1.58079   1.59816   1.60551   1.61914
  Beta virt. eigenvalues --    1.62617   1.63240   1.64450   1.65367   1.65593
  Beta virt. eigenvalues --    1.67240   1.67636   1.68429   1.68560   1.69200
  Beta virt. eigenvalues --    1.69739   1.70322   1.71177   1.71869   1.73369
  Beta virt. eigenvalues --    1.73827   1.74366   1.75450   1.76786   1.77472
  Beta virt. eigenvalues --    1.77880   1.78627   1.79662   1.81011   1.81945
  Beta virt. eigenvalues --    1.82224   1.83152   1.85634   1.86251   1.86413
  Beta virt. eigenvalues --    1.86900   1.88575   1.89061   1.90827   1.91124
  Beta virt. eigenvalues --    1.92126   1.93746   1.94433   1.95607   1.96801
  Beta virt. eigenvalues --    1.97760   1.98350   1.98709   2.00401   2.01079
  Beta virt. eigenvalues --    2.02424   2.04406   2.06697   2.07501   2.07862
  Beta virt. eigenvalues --    2.08781   2.09308   2.10882   2.12128   2.12358
  Beta virt. eigenvalues --    2.13177   2.16250   2.17287   2.17877   2.18322
  Beta virt. eigenvalues --    2.19979   2.20883   2.22229   2.22320   2.23805
  Beta virt. eigenvalues --    2.26484   2.27179   2.27957   2.30259   2.30758
  Beta virt. eigenvalues --    2.31490   2.32926   2.34810   2.37190   2.39068
  Beta virt. eigenvalues --    2.40045   2.41429   2.42630   2.43967   2.44525
  Beta virt. eigenvalues --    2.44901   2.49135   2.49952   2.51898   2.51975
  Beta virt. eigenvalues --    2.58690   2.58962   2.59972   2.61088   2.63051
  Beta virt. eigenvalues --    2.63152   2.63624   2.63979   2.64271   2.65372
  Beta virt. eigenvalues --    2.65775   2.66295   2.66497   2.68170   2.68738
  Beta virt. eigenvalues --    2.69134   2.70336   2.71589   2.72400   2.73107
  Beta virt. eigenvalues --    2.74164   2.74766   2.75558   2.76074   2.77137
  Beta virt. eigenvalues --    2.78614   2.79645   2.79751   2.82725   2.83854
  Beta virt. eigenvalues --    2.84674   2.85429   2.85553   2.88279   2.89232
  Beta virt. eigenvalues --    2.89481   2.91427   2.92602   2.93908   2.95981
  Beta virt. eigenvalues --    2.97609   2.98821   3.00024   3.02141   3.02699
  Beta virt. eigenvalues --    3.03572   3.05586   3.07119   3.08104   3.09757
  Beta virt. eigenvalues --    3.11379   3.12042   3.12178   3.14463   3.15753
  Beta virt. eigenvalues --    3.16304   3.17973   3.19193   3.20036   3.21691
  Beta virt. eigenvalues --    3.24326   3.26722   3.30081   3.31527   3.33373
  Beta virt. eigenvalues --    3.34182   3.34768   3.35955   3.37820   3.38509
  Beta virt. eigenvalues --    3.40765   3.43208   3.48952   3.50511   3.60085
  Beta virt. eigenvalues --    3.61767   3.71936   3.74220   3.74657   3.76901
  Beta virt. eigenvalues --    3.81405   3.84517   3.94649   3.94841   3.94926
  Beta virt. eigenvalues --    3.95186   3.97038   3.97826   3.99768   3.99851
  Beta virt. eigenvalues --    4.00280   4.00681   4.01263   4.03145   4.04752
  Beta virt. eigenvalues --    4.05776   4.07436   4.09525   4.10397   4.16370
  Beta virt. eigenvalues --    4.19400   4.22196   4.22918   4.25015   4.27727
  Beta virt. eigenvalues --    4.30781   4.41064   4.42478   4.45079   4.46731
  Beta virt. eigenvalues --    4.49056   4.50596   4.87453   4.90358   4.98005
  Beta virt. eigenvalues --    4.98565   5.18791   5.21380   5.24558   5.26470
  Beta virt. eigenvalues --    5.43656   5.46648   5.60356   5.60895   5.84181
  Beta virt. eigenvalues --    5.85208   6.09697   6.12182   7.61988   7.64955
  Beta virt. eigenvalues --    7.68092   7.75595   7.88010  10.10829  10.14508
  Beta virt. eigenvalues --   10.16387  10.30195  24.21209  24.21790  24.24352
  Beta virt. eigenvalues --   24.26127  24.26699  24.28200  24.41479  24.42098
  Beta virt. eigenvalues --   24.42230  24.42545  26.33719  26.64007  26.80273
  Beta virt. eigenvalues --   33.00995  36.08330  36.12458  43.72768  43.74078
  Beta virt. eigenvalues --   43.84531  50.48033  50.48992  50.61601  50.62315
  Beta virt. eigenvalues --  185.52275 217.15873 982.30532
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   23.393808  -8.054822   0.073565   0.014140  -0.060790   0.054581
     2  C   -8.054822  11.218494  -0.649800  -0.028437  -0.065866   0.066579
     3  C    0.073565  -0.649800   6.327851   0.380840   0.441527   0.347843
     4  H    0.014140  -0.028437   0.380840   0.574428  -0.022627  -0.042503
     5  H   -0.060790  -0.065866   0.441527  -0.022627   0.527067  -0.031453
     6  H    0.054581   0.066579   0.347843  -0.042503  -0.031453   0.513324
     7  C    0.453851  -0.725974  -0.237743   0.035197   0.009370  -0.034215
     8  H   -0.078706  -0.092737   0.035299  -0.003260   0.002125  -0.005039
     9  H   -0.032191   0.114318  -0.031904  -0.001003  -0.000035   0.010944
    10  H   -0.030707  -0.034074   0.016213   0.002597   0.000490   0.002385
    11  C   -6.089704   2.069033   0.215977  -0.063511   0.034510  -0.047835
    12  O   -0.135178  -0.009731   0.023451   0.007257   0.000342  -0.003229
    13  N   -2.833498   1.102839   0.007795  -0.006342   0.012150  -0.009549
    14  H   -0.242016   0.197005  -0.007061   0.000349   0.001885  -0.001023
    15  H   -0.001809  -0.041420   0.001801  -0.000004   0.000359  -0.000954
    16  Cu   0.319405  -0.117933   0.022933   0.004543  -0.004725  -0.002002
    17  H   -0.000351   0.000213   0.000087   0.000013   0.000001   0.000001
    18  H   -0.007425   0.001977  -0.000221  -0.000178   0.000003  -0.000006
    19  H    0.000296   0.000010   0.000159   0.000018   0.000002   0.000002
    20  C   -0.001041   0.001515  -0.000454   0.000006  -0.000013   0.000000
    21  C   -0.028817   0.002592   0.000401   0.000105   0.000027  -0.000011
    22  H    0.000008  -0.000102  -0.000005   0.000002  -0.000001   0.000000
    23  C   -0.000436   0.000247   0.000009  -0.000014   0.000001  -0.000001
    24  H    0.000302  -0.000051  -0.000001   0.000002   0.000000   0.000000
    25  O   -0.001449   0.000163  -0.000022  -0.000003   0.000000   0.000000
    26  C   -0.118443   0.003150   0.008797   0.000087  -0.000057   0.000039
    27  H    0.000205  -0.000019  -0.000037   0.000012  -0.000001   0.000000
    28  N   -0.141656  -0.008275  -0.007150  -0.000093   0.000185  -0.000232
    29  C    0.029362   0.009863  -0.004465  -0.000621   0.000156   0.000087
    30  O   -0.053276   0.007115  -0.000768  -0.000024   0.000036  -0.000032
    31  H   -0.000929   0.000454  -0.000040  -0.000009   0.000001   0.000002
    32  H   -0.000223   0.000051   0.000006  -0.000002   0.000000   0.000000
    33  Cl  -0.443743   0.113852  -0.024646  -0.003192   0.003701  -0.000684
    34  H   -0.211182   0.723085  -0.174923  -0.026520  -0.017098   0.000478
    35  H    0.934910  -0.125128  -0.029284  -0.004728  -0.004677   0.009557
    36  O    0.023854  -0.106647   0.023738  -0.003708   0.003580  -0.007131
    37  H   -0.168233   0.048526  -0.002672  -0.003475   0.000653  -0.001287
    38  H   -0.005390   0.002948   0.000420  -0.000005   0.000023   0.000000
    39  H    0.063750  -0.023731   0.003358   0.001743  -0.000027   0.000118
    40  H   -0.022673  -0.001885  -0.000922  -0.000082   0.000096  -0.000141
               7          8          9         10         11         12
     1  C    0.453851  -0.078706  -0.032191  -0.030707  -6.089704  -0.135178
     2  C   -0.725974  -0.092737   0.114318  -0.034074   2.069033  -0.009731
     3  C   -0.237743   0.035299  -0.031904   0.016213   0.215977   0.023451
     4  H    0.035197  -0.003260  -0.001003   0.002597  -0.063511   0.007257
     5  H    0.009370   0.002125  -0.000035   0.000490   0.034510   0.000342
     6  H   -0.034215  -0.005039   0.010944   0.002385  -0.047835  -0.003229
     7  C    6.387650   0.421239   0.344286   0.397957  -0.316871   0.013745
     8  H    0.421239   0.618159  -0.051222  -0.023326   0.012502  -0.000858
     9  H    0.344286  -0.051222   0.519383  -0.028146  -0.018546   0.000281
    10  H    0.397957  -0.023326  -0.028146   0.527748   0.009010   0.000382
    11  C   -0.316871   0.012502  -0.018546   0.009010   8.651033   0.424127
    12  O    0.013745  -0.000858   0.000281   0.000382   0.424127   7.985791
    13  N    0.007119   0.026813  -0.002274   0.010194   0.745176   0.036217
    14  H   -0.001241  -0.013491   0.000850   0.001178   0.027530   0.009556
    15  H    0.013818   0.002788   0.000710  -0.000391  -0.004878  -0.001517
    16  Cu   0.013399   0.041905  -0.009598  -0.000628  -0.314488   0.108578
    17  H   -0.000066  -0.000006  -0.000002   0.000007   0.000263   0.000201
    18  H   -0.000149  -0.000057   0.000013  -0.000015   0.003702  -0.000248
    19  H   -0.000076  -0.000021  -0.000001   0.000004   0.000955   0.000109
    20  C    0.000154   0.000018   0.000008  -0.000005  -0.005277  -0.002936
    21  C    0.000156   0.000192  -0.000051   0.000044   0.022952   0.006548
    22  H    0.000012   0.000009   0.000000   0.000000  -0.000081   0.000033
    23  C    0.000036  -0.000014   0.000000   0.000003  -0.002076  -0.000059
    24  H    0.000014  -0.000007   0.000001   0.000000  -0.000138  -0.000063
    25  O    0.000017  -0.000025   0.000000   0.000000   0.000364   0.000080
    26  C   -0.004460   0.000527  -0.000608   0.000622   0.068082  -0.011038
    27  H    0.000028   0.000013   0.000000   0.000000  -0.000567  -0.000058
    28  N    0.007580   0.002640  -0.000385  -0.000113   0.066447  -0.017900
    29  C    0.001876  -0.002183   0.000278  -0.000032  -0.032074   0.001059
    30  O    0.000880   0.000447  -0.000028   0.000007   0.015879   0.002799
    31  H   -0.000074  -0.000033   0.000000   0.000000   0.000506   0.000105
    32  H   -0.000007  -0.000003   0.000000   0.000000   0.000191   0.000011
    33  Cl   0.025132  -0.017911   0.000870   0.000366   0.270071  -0.011133
    34  H   -0.187039  -0.009686   0.012890  -0.023530   0.082771  -0.017346
    35  H   -0.093822  -0.006203   0.003222  -0.000413  -0.212629  -0.020474
    36  O    0.005667  -0.000747   0.001532   0.000193   0.322849  -0.109164
    37  H   -0.006909  -0.000070  -0.000256  -0.000012   0.114950  -0.007623
    38  H   -0.000910  -0.000262   0.000004   0.000021   0.008001   0.002210
    39  H    0.000521   0.001294  -0.000311   0.000212  -0.021101   0.001261
    40  H    0.001380   0.000218  -0.000021  -0.000047   0.012115   0.005888
              13         14         15         16         17         18
     1  C   -2.833498  -0.242016  -0.001809   0.319405  -0.000351  -0.007425
     2  C    1.102839   0.197005  -0.041420  -0.117933   0.000213   0.001977
     3  C    0.007795  -0.007061   0.001801   0.022933   0.000087  -0.000221
     4  H   -0.006342   0.000349  -0.000004   0.004543   0.000013  -0.000178
     5  H    0.012150   0.001885   0.000359  -0.004725   0.000001   0.000003
     6  H   -0.009549  -0.001023  -0.000954  -0.002002   0.000001  -0.000006
     7  C    0.007119  -0.001241   0.013818   0.013399  -0.000066  -0.000149
     8  H    0.026813  -0.013491   0.002788   0.041905  -0.000006  -0.000057
     9  H   -0.002274   0.000850   0.000710  -0.009598  -0.000002   0.000013
    10  H    0.010194   0.001178  -0.000391  -0.000628   0.000007  -0.000015
    11  C    0.745176   0.027530  -0.004878  -0.314488   0.000263   0.003702
    12  O    0.036217   0.009556  -0.001517   0.108578   0.000201  -0.000248
    13  N    7.403039   0.331136   0.362950  -0.154092   0.000043   0.003342
    14  H    0.331136   0.475913  -0.039953  -0.025342   0.000048   0.000754
    15  H    0.362950  -0.039953   0.348068   0.007853  -0.000144   0.000061
    16  Cu  -0.154092  -0.025342   0.007853  31.094604   0.015613   0.038941
    17  H    0.000043   0.000048  -0.000144   0.015613   0.506599  -0.010933
    18  H    0.003342   0.000754   0.000061   0.038941  -0.010933   0.605900
    19  H    0.000116   0.000183  -0.000086   0.015358   0.011579  -0.043726
    20  C    0.002119  -0.000264   0.000029   0.021857  -0.096474   0.398067
    21  C    0.008503   0.000664   0.001644  -0.343323   0.664323  -0.037871
    22  H   -0.000422  -0.000165   0.000085  -0.003700   0.012873  -0.005975
    23  C   -0.000527   0.000900  -0.000586  -0.032300  -0.163187   0.027813
    24  H   -0.000096   0.000081   0.000018  -0.012858  -0.010879  -0.003836
    25  O   -0.000010   0.000513  -0.000028  -0.030894  -0.015676   0.001440
    26  C   -0.118422  -0.003150  -0.009148  -0.199262  -0.021938  -0.066134
    27  H   -0.000127  -0.000161   0.000033  -0.011463  -0.012838  -0.038500
    28  N   -0.023865  -0.010368   0.008773  -0.477032  -0.029091   0.016204
    29  C    0.005105   0.021320   0.000691  -0.262353  -0.106635   0.014905
    30  O   -0.003419  -0.004277   0.001793   0.170368  -0.001251  -0.000338
    31  H    0.000191   0.000341   0.000013   0.013430   0.001811   0.000504
    32  H    0.000134   0.000079  -0.000019   0.003006  -0.008786   0.006310
    33  Cl   0.072746   0.088781   0.002923  -0.786101  -0.001259  -0.006406
    34  H    0.049384  -0.003085   0.002260  -0.015126  -0.000358   0.002330
    35  H   -0.227315   0.001229  -0.006907   0.005258   0.000006  -0.000174
    36  O   -0.010466   0.000275  -0.000492  -0.008786   0.000001  -0.000056
    37  H    0.002196   0.000183  -0.000719  -0.000955   0.000001   0.000052
    38  H    0.007932   0.002352  -0.000762   0.046677   0.013458   0.002773
    39  H   -0.032227  -0.011721   0.001239  -0.079176   0.004063  -0.061371
    40  H    0.002668  -0.000503   0.002118  -0.054991  -0.000111  -0.002466
              19         20         21         22         23         24
     1  C    0.000296  -0.001041  -0.028817   0.000008  -0.000436   0.000302
     2  C    0.000010   0.001515   0.002592  -0.000102   0.000247  -0.000051
     3  C    0.000159  -0.000454   0.000401  -0.000005   0.000009  -0.000001
     4  H    0.000018   0.000006   0.000105   0.000002  -0.000014   0.000002
     5  H    0.000002  -0.000013   0.000027  -0.000001   0.000001   0.000000
     6  H    0.000002   0.000000  -0.000011   0.000000  -0.000001   0.000000
     7  C   -0.000076   0.000154   0.000156   0.000012   0.000036   0.000014
     8  H   -0.000021   0.000018   0.000192   0.000009  -0.000014  -0.000007
     9  H   -0.000001   0.000008  -0.000051   0.000000   0.000000   0.000001
    10  H    0.000004  -0.000005   0.000044   0.000000   0.000003   0.000000
    11  C    0.000955  -0.005277   0.022952  -0.000081  -0.002076  -0.000138
    12  O    0.000109  -0.002936   0.006548   0.000033  -0.000059  -0.000063
    13  N    0.000116   0.002119   0.008503  -0.000422  -0.000527  -0.000096
    14  H    0.000183  -0.000264   0.000664  -0.000165   0.000900   0.000081
    15  H   -0.000086   0.000029   0.001644   0.000085  -0.000586   0.000018
    16  Cu   0.015358   0.021857  -0.343323  -0.003700  -0.032300  -0.012858
    17  H    0.011579  -0.096474   0.664323   0.012873  -0.163187  -0.010879
    18  H   -0.043726   0.398067  -0.037871  -0.005975   0.027813  -0.003836
    19  H    0.522609   0.378103   0.091418   0.008087  -0.064317  -0.002127
    20  C    0.378103   6.347472  -1.335042  -0.040533  -0.113251   0.046564
    21  C    0.091418  -1.335042   9.862832   0.178246  -0.376246  -0.128627
    22  H    0.008087  -0.040533   0.178246   0.527296   0.326953  -0.047601
    23  C   -0.064317  -0.113251  -0.376246   0.326953   6.165419   0.426764
    24  H   -0.002127   0.046564  -0.128627  -0.047601   0.426764   0.552120
    25  O   -0.000530   0.038089  -0.070405  -0.000578  -0.017425   0.002999
    26  C   -0.004534   0.920478  -3.157239  -0.082680  -0.549814   0.070959
    27  H   -0.034996   0.436124  -0.092046   0.003753   0.021079   0.003024
    28  N   -0.031139  -0.057973   0.041976  -0.000747   0.133097  -0.000069
    29  C   -0.039471  -0.179324   0.105544  -0.017285   0.566432  -0.020282
    30  O   -0.000160   0.020592  -0.017596   0.001223  -0.025498   0.001259
    31  H   -0.000482  -0.011934  -0.006993   0.000685   0.014999  -0.007660
    32  H    0.002879   0.008387  -0.087472  -0.029082   0.384651  -0.020752
    33  Cl   0.000222  -0.009718   0.017864  -0.000121   0.003228   0.001048
    34  H   -0.000221   0.000727  -0.002734   0.000005  -0.000171  -0.000056
    35  H    0.000060  -0.000237   0.000423  -0.000014  -0.000035   0.000008
    36  O    0.000006   0.000169  -0.000168  -0.000003   0.000000   0.000003
    37  H    0.000103  -0.000070   0.000049  -0.000011  -0.000065   0.000006
    38  H    0.009306  -0.021744   0.107072   0.006714  -0.089885  -0.005112
    39  H    0.008813  -0.000134   0.099244   0.000586  -0.047808   0.003104
    40  H   -0.007874  -0.005372   0.050453   0.002450   0.009098  -0.000103
              25         26         27         28         29         30
     1  C   -0.001449  -0.118443   0.000205  -0.141656   0.029362  -0.053276
     2  C    0.000163   0.003150  -0.000019  -0.008275   0.009863   0.007115
     3  C   -0.000022   0.008797  -0.000037  -0.007150  -0.004465  -0.000768
     4  H   -0.000003   0.000087   0.000012  -0.000093  -0.000621  -0.000024
     5  H    0.000000  -0.000057  -0.000001   0.000185   0.000156   0.000036
     6  H    0.000000   0.000039   0.000000  -0.000232   0.000087  -0.000032
     7  C    0.000017  -0.004460   0.000028   0.007580   0.001876   0.000880
     8  H   -0.000025   0.000527   0.000013   0.002640  -0.002183   0.000447
     9  H    0.000000  -0.000608   0.000000  -0.000385   0.000278  -0.000028
    10  H    0.000000   0.000622   0.000000  -0.000113  -0.000032   0.000007
    11  C    0.000364   0.068082  -0.000567   0.066447  -0.032074   0.015879
    12  O    0.000080  -0.011038  -0.000058  -0.017900   0.001059   0.002799
    13  N   -0.000010  -0.118422  -0.000127  -0.023865   0.005105  -0.003419
    14  H    0.000513  -0.003150  -0.000161  -0.010368   0.021320  -0.004277
    15  H   -0.000028  -0.009148   0.000033   0.008773   0.000691   0.001793
    16  Cu  -0.030894  -0.199262  -0.011463  -0.477032  -0.262353   0.170368
    17  H   -0.015676  -0.021938  -0.012838  -0.029091  -0.106635  -0.001251
    18  H    0.001440  -0.066134  -0.038500   0.016204   0.014905  -0.000338
    19  H   -0.000530  -0.004534  -0.034996  -0.031139  -0.039471  -0.000160
    20  C    0.038089   0.920478   0.436124  -0.057973  -0.179324   0.020592
    21  C   -0.070405  -3.157239  -0.092046   0.041976   0.105544  -0.017596
    22  H   -0.000578  -0.082680   0.003753  -0.000747  -0.017285   0.001223
    23  C   -0.017425  -0.549814   0.021079   0.133097   0.566432  -0.025498
    24  H    0.002999   0.070959   0.003024  -0.000069  -0.020282   0.001259
    25  O    7.812725   0.099769  -0.000186  -0.009734   0.229940  -0.077139
    26  C    0.099769  13.668425  -0.000495  -0.971502  -3.127462   0.094531
    27  H   -0.000186  -0.000495   0.542618   0.016439   0.001840   0.000597
    28  N   -0.009734  -0.971502   0.016439   7.184798   0.370614  -0.024849
    29  C    0.229940  -3.127462   0.001840   0.370614   7.782062   0.208246
    30  O   -0.077139   0.094531   0.000597  -0.024849   0.208246   7.986032
    31  H    0.228797  -0.106660  -0.000378   0.001091   0.105088  -0.012703
    32  H   -0.001728   0.072145  -0.003685  -0.012199  -0.014425  -0.000330
    33  Cl   0.002738   0.003835  -0.000374   0.095623   0.166470  -0.007010
    34  H    0.000113  -0.014928  -0.000086  -0.000546  -0.002367  -0.000402
    35  H   -0.000020   0.000910  -0.000002  -0.000377   0.000192  -0.001197
    36  O    0.000000   0.000340   0.000007  -0.000097  -0.000634   0.000125
    37  H   -0.000003   0.001657  -0.000019   0.001091  -0.000976   0.000065
    38  H   -0.005535   0.349495  -0.006088  -0.051102  -0.082797  -0.011279
    39  H   -0.006635   0.107357   0.006302   0.277894  -0.085128  -0.000537
    40  H    0.000922  -0.144129   0.002272   0.408329   0.044918   0.000205
              31         32         33         34         35         36
     1  C   -0.000929  -0.000223  -0.443743  -0.211182   0.934910   0.023854
     2  C    0.000454   0.000051   0.113852   0.723085  -0.125128  -0.106647
     3  C   -0.000040   0.000006  -0.024646  -0.174923  -0.029284   0.023738
     4  H   -0.000009  -0.000002  -0.003192  -0.026520  -0.004728  -0.003708
     5  H    0.000001   0.000000   0.003701  -0.017098  -0.004677   0.003580
     6  H    0.000002   0.000000  -0.000684   0.000478   0.009557  -0.007131
     7  C   -0.000074  -0.000007   0.025132  -0.187039  -0.093822   0.005667
     8  H   -0.000033  -0.000003  -0.017911  -0.009686  -0.006203  -0.000747
     9  H    0.000000   0.000000   0.000870   0.012890   0.003222   0.001532
    10  H    0.000000   0.000000   0.000366  -0.023530  -0.000413   0.000193
    11  C    0.000506   0.000191   0.270071   0.082771  -0.212629   0.322849
    12  O    0.000105   0.000011  -0.011133  -0.017346  -0.020474  -0.109164
    13  N    0.000191   0.000134   0.072746   0.049384  -0.227315  -0.010466
    14  H    0.000341   0.000079   0.088781  -0.003085   0.001229   0.000275
    15  H    0.000013  -0.000019   0.002923   0.002260  -0.006907  -0.000492
    16  Cu   0.013430   0.003006  -0.786101  -0.015126   0.005258  -0.008786
    17  H    0.001811  -0.008786  -0.001259  -0.000358   0.000006   0.000001
    18  H    0.000504   0.006310  -0.006406   0.002330  -0.000174  -0.000056
    19  H   -0.000482   0.002879   0.000222  -0.000221   0.000060   0.000006
    20  C   -0.011934   0.008387  -0.009718   0.000727  -0.000237   0.000169
    21  C   -0.006993  -0.087472   0.017864  -0.002734   0.000423  -0.000168
    22  H    0.000685  -0.029082  -0.000121   0.000005  -0.000014  -0.000003
    23  C    0.014999   0.384651   0.003228  -0.000171  -0.000035   0.000000
    24  H   -0.007660  -0.020752   0.001048  -0.000056   0.000008   0.000003
    25  O    0.228797  -0.001728   0.002738   0.000113  -0.000020   0.000000
    26  C   -0.106660   0.072145   0.003835  -0.014928   0.000910   0.000340
    27  H   -0.000378  -0.003685  -0.000374  -0.000086  -0.000002   0.000007
    28  N    0.001091  -0.012199   0.095623  -0.000546  -0.000377  -0.000097
    29  C    0.105088  -0.014425   0.166470  -0.002367   0.000192  -0.000634
    30  O   -0.012703  -0.000330  -0.007010  -0.000402  -0.001197   0.000125
    31  H    0.412830   0.000521   0.000457   0.000064  -0.000006  -0.000007
    32  H    0.000521   0.529386   0.000025   0.000011   0.000000  -0.000001
    33  Cl   0.000457   0.000025  17.894786   0.050536  -0.004425   0.001022
    34  H    0.000064   0.000011   0.050536   0.663177   0.008765  -0.003092
    35  H   -0.000006   0.000000  -0.004425   0.008765   0.457038  -0.021734
    36  O   -0.000007  -0.000001   0.001022  -0.003092  -0.021734   7.756617
    37  H   -0.000005   0.000002   0.002490   0.003605   0.004286   0.281852
    38  H    0.001840   0.004173   0.003979   0.000226   0.000425  -0.000061
    39  H   -0.000877  -0.002146   0.059827  -0.019997   0.001945   0.000286
    40  H    0.000288  -0.001540   0.014562   0.000316  -0.000928  -0.000777
              37         38         39         40
     1  C   -0.168233  -0.005390   0.063750  -0.022673
     2  C    0.048526   0.002948  -0.023731  -0.001885
     3  C   -0.002672   0.000420   0.003358  -0.000922
     4  H   -0.003475  -0.000005   0.001743  -0.000082
     5  H    0.000653   0.000023  -0.000027   0.000096
     6  H   -0.001287   0.000000   0.000118  -0.000141
     7  C   -0.006909  -0.000910   0.000521   0.001380
     8  H   -0.000070  -0.000262   0.001294   0.000218
     9  H   -0.000256   0.000004  -0.000311  -0.000021
    10  H   -0.000012   0.000021   0.000212  -0.000047
    11  C    0.114950   0.008001  -0.021101   0.012115
    12  O   -0.007623   0.002210   0.001261   0.005888
    13  N    0.002196   0.007932  -0.032227   0.002668
    14  H    0.000183   0.002352  -0.011721  -0.000503
    15  H   -0.000719  -0.000762   0.001239   0.002118
    16  Cu  -0.000955   0.046677  -0.079176  -0.054991
    17  H    0.000001   0.013458   0.004063  -0.000111
    18  H    0.000052   0.002773  -0.061371  -0.002466
    19  H    0.000103   0.009306   0.008813  -0.007874
    20  C   -0.000070  -0.021744  -0.000134  -0.005372
    21  C    0.000049   0.107072   0.099244   0.050453
    22  H   -0.000011   0.006714   0.000586   0.002450
    23  C   -0.000065  -0.089885  -0.047808   0.009098
    24  H    0.000006  -0.005112   0.003104  -0.000103
    25  O   -0.000003  -0.005535  -0.006635   0.000922
    26  C    0.001657   0.349495   0.107357  -0.144129
    27  H   -0.000019  -0.006088   0.006302   0.002272
    28  N    0.001091  -0.051102   0.277894   0.408329
    29  C   -0.000976  -0.082797  -0.085128   0.044918
    30  O    0.000065  -0.011279  -0.000537   0.000205
    31  H   -0.000005   0.001840  -0.000877   0.000288
    32  H    0.000002   0.004173  -0.002146  -0.001540
    33  Cl   0.002490   0.003979   0.059827   0.014562
    34  H    0.003605   0.000226  -0.019997   0.000316
    35  H    0.004286   0.000425   0.001945  -0.000928
    36  O    0.281852  -0.000061   0.000286  -0.000777
    37  H    0.379388   0.000390   0.000069  -0.000304
    38  H    0.000390   0.398615   0.006589  -0.007720
    39  H    0.000069   0.006589   0.568129  -0.039551
    40  H   -0.000304  -0.007720  -0.039551   0.361089
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.227720   0.125359  -0.025865  -0.003092   0.001571  -0.001866
     2  C    0.125359  -0.070955   0.016274   0.001502  -0.001718   0.001347
     3  C   -0.025865   0.016274  -0.008124  -0.000572   0.000515  -0.000450
     4  H   -0.003092   0.001502  -0.000572   0.000065   0.000180  -0.000029
     5  H    0.001571  -0.001718   0.000515   0.000180  -0.000045   0.000059
     6  H   -0.001866   0.001347  -0.000450  -0.000029   0.000059  -0.000078
     7  C   -0.007431  -0.003615   0.000413   0.000593   0.000317  -0.000073
     8  H   -0.002527   0.001274  -0.000241   0.000000   0.000044  -0.000020
     9  H    0.000121  -0.001079   0.000019   0.000050   0.000033   0.000006
    10  H   -0.000205  -0.000414  -0.000194   0.000020   0.000048  -0.000012
    11  C    0.137808  -0.062355   0.016720   0.001161  -0.001023   0.001081
    12  O   -0.013064   0.002528  -0.000902   0.000175   0.000112  -0.000056
    13  N    0.038506  -0.031298   0.001509   0.000393   0.000018   0.000108
    14  H    0.005007  -0.001528   0.000259   0.000020  -0.000002   0.000020
    15  H   -0.001498   0.000106   0.000041   0.000048   0.000009  -0.000014
    16  Cu  -0.012930   0.017243  -0.001398  -0.000917  -0.000196  -0.000068
    17  H    0.000013  -0.000019  -0.000002   0.000000   0.000000   0.000000
    18  H   -0.000169   0.000014  -0.000013   0.000001   0.000001   0.000000
    19  H    0.000089  -0.000035  -0.000001  -0.000001   0.000000   0.000000
    20  C   -0.000583   0.000098  -0.000017  -0.000002   0.000001   0.000000
    21  C    0.002784  -0.000402   0.000092   0.000012  -0.000002   0.000002
    22  H   -0.000044   0.000008   0.000000   0.000000   0.000000   0.000000
    23  C   -0.000116   0.000031   0.000000   0.000000   0.000000   0.000000
    24  H   -0.000009   0.000002   0.000000   0.000000   0.000000   0.000000
    25  O   -0.000156   0.000005  -0.000001   0.000000   0.000000   0.000000
    26  C   -0.006927   0.001242  -0.000229  -0.000052   0.000005  -0.000005
    27  H   -0.000030   0.000011   0.000000   0.000000   0.000000   0.000000
    28  N    0.008000   0.000167   0.000860   0.000051   0.000003   0.000015
    29  C    0.008228  -0.001452   0.000361   0.000037  -0.000012   0.000006
    30  O   -0.002762   0.000391   0.000003   0.000015   0.000008  -0.000004
    31  H    0.000099  -0.000027   0.000003   0.000001   0.000000   0.000000
    32  H    0.000014  -0.000003   0.000000   0.000000   0.000000   0.000000
    33  Cl  -0.018863   0.003462  -0.000131   0.000492   0.000287  -0.000044
    34  H    0.006130   0.000676   0.000103  -0.000498  -0.000339   0.000061
    35  H    0.000557   0.003200   0.000003  -0.000163  -0.000024   0.000004
    36  O   -0.006585   0.001585  -0.000213   0.000196   0.000092  -0.000041
    37  H    0.003752  -0.001565   0.000510   0.000099  -0.000017   0.000037
    38  H    0.000682  -0.000229   0.000005   0.000000  -0.000001   0.000001
    39  H    0.002216  -0.000548   0.000141  -0.000020  -0.000013   0.000004
    40  H   -0.000613   0.000367   0.000093   0.000033   0.000010  -0.000001
               7          8          9         10         11         12
     1  C   -0.007431  -0.002527   0.000121  -0.000205   0.137808  -0.013064
     2  C   -0.003615   0.001274  -0.001079  -0.000414  -0.062355   0.002528
     3  C    0.000413  -0.000241   0.000019  -0.000194   0.016720  -0.000902
     4  H    0.000593   0.000000   0.000050   0.000020   0.001161   0.000175
     5  H    0.000317   0.000044   0.000033   0.000048  -0.001023   0.000112
     6  H   -0.000073  -0.000020   0.000006  -0.000012   0.001081  -0.000056
     7  C    0.007346   0.000408   0.000672   0.000436  -0.003263   0.001104
     8  H    0.000408  -0.000189   0.000071   0.000035   0.000881   0.000016
     9  H    0.000672   0.000071   0.000124   0.000032  -0.000346   0.000033
    10  H    0.000436   0.000035   0.000032   0.000037   0.000252  -0.000002
    11  C   -0.003263   0.000881  -0.000346   0.000252  -0.084066   0.009955
    12  O    0.001104   0.000016   0.000033  -0.000002   0.009955   0.026630
    13  N    0.006684   0.000800   0.000362   0.000154  -0.025168  -0.002417
    14  H   -0.000554   0.000011  -0.000018  -0.000003  -0.000934  -0.000012
    15  H    0.000432   0.000116   0.000030   0.000004  -0.001086   0.000632
    16  Cu  -0.002095  -0.000205  -0.000013  -0.000189   0.007362  -0.028262
    17  H   -0.000001   0.000000   0.000000   0.000000   0.000039  -0.000017
    18  H    0.000003  -0.000001   0.000000   0.000000   0.000181   0.000061
    19  H   -0.000002   0.000000   0.000000   0.000000  -0.000026  -0.000076
    20  C    0.000009  -0.000002   0.000000   0.000000   0.000486   0.000013
    21  C   -0.000022   0.000012  -0.000001   0.000001  -0.002469   0.000197
    22  H    0.000000   0.000000   0.000000   0.000000   0.000040   0.000009
    23  C    0.000000  -0.000001   0.000000   0.000000   0.000061   0.000015
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000005
    25  O    0.000007   0.000000   0.000000   0.000000   0.000060   0.000018
    26  C   -0.000208  -0.000089   0.000004  -0.000009   0.008728  -0.002480
    27  H    0.000001   0.000000   0.000000   0.000000   0.000008   0.000019
    28  N   -0.000185  -0.000018   0.000003   0.000022  -0.008408   0.000953
    29  C   -0.000102   0.000090  -0.000007   0.000008  -0.007826   0.001323
    30  O    0.000156  -0.000020   0.000009   0.000003   0.001270   0.000620
    31  H    0.000001   0.000004   0.000000   0.000000  -0.000085   0.000017
    32  H    0.000000   0.000000   0.000000   0.000000  -0.000007  -0.000005
    33  Cl   0.002555  -0.000163   0.000145   0.000163   0.006539   0.011495
    34  H   -0.002344  -0.000108  -0.000172  -0.000223  -0.000768  -0.002021
    35  H   -0.001673  -0.000143  -0.000089   0.000018   0.001683  -0.000329
    36  O    0.000570   0.000011   0.000030   0.000002   0.002687   0.000551
    37  H   -0.000001   0.000014  -0.000005   0.000005  -0.003046   0.000412
    38  H   -0.000011   0.000007  -0.000002   0.000000  -0.000402  -0.000096
    39  H   -0.000066   0.000021  -0.000006  -0.000002  -0.001560  -0.000904
    40  H    0.000038  -0.000005   0.000003   0.000005  -0.000312   0.001230
              13         14         15         16         17         18
     1  C    0.038506   0.005007  -0.001498  -0.012930   0.000013  -0.000169
     2  C   -0.031298  -0.001528   0.000106   0.017243  -0.000019   0.000014
     3  C    0.001509   0.000259   0.000041  -0.001398  -0.000002  -0.000013
     4  H    0.000393   0.000020   0.000048  -0.000917   0.000000   0.000001
     5  H    0.000018  -0.000002   0.000009  -0.000196   0.000000   0.000001
     6  H    0.000108   0.000020  -0.000014  -0.000068   0.000000   0.000000
     7  C    0.006684  -0.000554   0.000432  -0.002095  -0.000001   0.000003
     8  H    0.000800   0.000011   0.000116  -0.000205   0.000000  -0.000001
     9  H    0.000362  -0.000018   0.000030  -0.000013   0.000000   0.000000
    10  H    0.000154  -0.000003   0.000004  -0.000189   0.000000   0.000000
    11  C   -0.025168  -0.000934  -0.001086   0.007362   0.000039   0.000181
    12  O   -0.002417  -0.000012   0.000632  -0.028262  -0.000017   0.000061
    13  N    0.064740  -0.002819   0.002484   0.001049  -0.000056  -0.000006
    14  H   -0.002819  -0.002143  -0.000183  -0.002233  -0.000007   0.000006
    15  H    0.002484  -0.000183  -0.001719  -0.001532  -0.000003   0.000003
    16  Cu   0.001049  -0.002233  -0.001532   0.911375  -0.001172  -0.002812
    17  H   -0.000056  -0.000007  -0.000003  -0.001172  -0.000242  -0.000063
    18  H   -0.000006   0.000006   0.000003  -0.002812  -0.000063  -0.000311
    19  H   -0.000055  -0.000007  -0.000008  -0.000412  -0.000057  -0.000015
    20  C    0.000113   0.000011   0.000016  -0.005637  -0.000284  -0.001184
    21  C   -0.000982  -0.000117  -0.000065   0.026901   0.000672   0.002658
    22  H    0.000028   0.000005   0.000004  -0.000246  -0.000008  -0.000007
    23  C    0.000154   0.000015   0.000009   0.002145   0.000571   0.000251
    24  H    0.000011   0.000003   0.000000  -0.000025   0.000004   0.000018
    25  O    0.000091   0.000031   0.000046  -0.002959  -0.000099   0.000029
    26  C    0.004876   0.000540  -0.000197  -0.041101  -0.001202  -0.002613
    27  H    0.000013   0.000003   0.000004   0.000179   0.000011   0.000044
    28  N    0.001563   0.000024  -0.000155   0.036416   0.000894   0.001969
    29  C   -0.002894  -0.000370  -0.000203   0.035427   0.001193   0.001233
    30  O    0.001076   0.000112   0.000313  -0.023727  -0.000087   0.000047
    31  H   -0.000107  -0.000021   0.000003   0.000423   0.000022   0.000020
    32  H   -0.000008  -0.000002  -0.000002   0.000048  -0.000014  -0.000068
    33  Cl   0.002646   0.000837   0.000649  -0.098079  -0.000001   0.000586
    34  H   -0.001305  -0.000272  -0.000217   0.008787   0.000006  -0.000018
    35  H   -0.001409   0.000244  -0.000459  -0.000938   0.000002  -0.000001
    36  O    0.001067   0.000025   0.000189  -0.002372  -0.000001   0.000001
    37  H   -0.000229  -0.000015  -0.000010  -0.000098   0.000001   0.000005
    38  H   -0.000686  -0.000045  -0.000033  -0.001548  -0.000122  -0.000065
    39  H   -0.000624  -0.000129  -0.000061   0.009989  -0.000084  -0.000005
    40  H    0.000506   0.000062   0.000026  -0.000755   0.000100   0.000320
              19         20         21         22         23         24
     1  C    0.000089  -0.000583   0.002784  -0.000044  -0.000116  -0.000009
     2  C   -0.000035   0.000098  -0.000402   0.000008   0.000031   0.000002
     3  C   -0.000001  -0.000017   0.000092   0.000000   0.000000   0.000000
     4  H   -0.000001  -0.000002   0.000012   0.000000   0.000000   0.000000
     5  H    0.000000   0.000001  -0.000002   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000002   0.000000   0.000000   0.000000
     7  C   -0.000002   0.000009  -0.000022   0.000000   0.000000   0.000000
     8  H    0.000000  -0.000002   0.000012   0.000000  -0.000001   0.000000
     9  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    11  C   -0.000026   0.000486  -0.002469   0.000040   0.000061   0.000000
    12  O   -0.000076   0.000013   0.000197   0.000009   0.000015   0.000005
    13  N   -0.000055   0.000113  -0.000982   0.000028   0.000154   0.000011
    14  H   -0.000007   0.000011  -0.000117   0.000005   0.000015   0.000003
    15  H   -0.000008   0.000016  -0.000065   0.000004   0.000009   0.000000
    16  Cu  -0.000412  -0.005637   0.026901  -0.000246   0.002145  -0.000025
    17  H   -0.000057  -0.000284   0.000672  -0.000008   0.000571   0.000004
    18  H   -0.000015  -0.001184   0.002658  -0.000007   0.000251   0.000018
    19  H   -0.000134   0.000180   0.000148   0.000042   0.000174  -0.000037
    20  C    0.000180  -0.004375   0.014720  -0.000312   0.000203   0.000054
    21  C    0.000148   0.014720  -0.049424   0.001057  -0.000079  -0.000482
    22  H    0.000042  -0.000312   0.001057  -0.000105  -0.000040   0.000070
    23  C    0.000174   0.000203  -0.000079  -0.000040  -0.002139   0.000054
    24  H   -0.000037   0.000054  -0.000482   0.000070   0.000054   0.000024
    25  O   -0.000045   0.000052  -0.000636   0.000059   0.000208   0.000058
    26  C    0.000316  -0.017843   0.081044  -0.001650   0.001397   0.000598
    27  H   -0.000087  -0.000420  -0.000576   0.000007   0.000206   0.000055
    28  N    0.000154   0.005792  -0.030354   0.000212  -0.000632   0.000095
    29  C    0.000102   0.007712  -0.037673   0.000673  -0.002648  -0.000423
    30  O   -0.000035  -0.000082   0.001074  -0.000018   0.000093   0.000039
    31  H   -0.000008   0.000142  -0.001141   0.000034   0.000035  -0.000009
    32  H    0.000051  -0.000079   0.000955  -0.000056  -0.000199  -0.000163
    33  Cl  -0.000140  -0.000029  -0.000759   0.000043   0.000050   0.000053
    34  H    0.000017  -0.000003  -0.000055  -0.000003  -0.000004  -0.000001
    35  H    0.000004  -0.000007   0.000022  -0.000001  -0.000004   0.000000
    36  O   -0.000004  -0.000002   0.000019   0.000000   0.000000   0.000000
    37  H   -0.000003   0.000011  -0.000035   0.000001   0.000001   0.000000
    38  H   -0.000202   0.000134  -0.001607   0.000158   0.000662  -0.000030
    39  H   -0.000017   0.001234  -0.001802   0.000012  -0.000107  -0.000048
    40  H   -0.000053   0.000522  -0.002683   0.000055  -0.000130   0.000035
              25         26         27         28         29         30
     1  C   -0.000156  -0.006927  -0.000030   0.008000   0.008228  -0.002762
     2  C    0.000005   0.001242   0.000011   0.000167  -0.001452   0.000391
     3  C   -0.000001  -0.000229   0.000000   0.000860   0.000361   0.000003
     4  H    0.000000  -0.000052   0.000000   0.000051   0.000037   0.000015
     5  H    0.000000   0.000005   0.000000   0.000003  -0.000012   0.000008
     6  H    0.000000  -0.000005   0.000000   0.000015   0.000006  -0.000004
     7  C    0.000007  -0.000208   0.000001  -0.000185  -0.000102   0.000156
     8  H    0.000000  -0.000089   0.000000  -0.000018   0.000090  -0.000020
     9  H    0.000000   0.000004   0.000000   0.000003  -0.000007   0.000009
    10  H    0.000000  -0.000009   0.000000   0.000022   0.000008   0.000003
    11  C    0.000060   0.008728   0.000008  -0.008408  -0.007826   0.001270
    12  O    0.000018  -0.002480   0.000019   0.000953   0.001323   0.000620
    13  N    0.000091   0.004876   0.000013   0.001563  -0.002894   0.001076
    14  H    0.000031   0.000540   0.000003   0.000024  -0.000370   0.000112
    15  H    0.000046  -0.000197   0.000004  -0.000155  -0.000203   0.000313
    16  Cu  -0.002959  -0.041101   0.000179   0.036416   0.035427  -0.023727
    17  H   -0.000099  -0.001202   0.000011   0.000894   0.001193  -0.000087
    18  H    0.000029  -0.002613   0.000044   0.001969   0.001233   0.000047
    19  H   -0.000045   0.000316  -0.000087   0.000154   0.000102  -0.000035
    20  C    0.000052  -0.017843  -0.000420   0.005792   0.007712  -0.000082
    21  C   -0.000636   0.081044  -0.000576  -0.030354  -0.037673   0.001074
    22  H    0.000059  -0.001650   0.000007   0.000212   0.000673  -0.000018
    23  C    0.000208   0.001397   0.000206  -0.000632  -0.002648   0.000093
    24  H    0.000058   0.000598   0.000055   0.000095  -0.000423   0.000039
    25  O    0.002449  -0.001728   0.000046   0.000800   0.001184  -0.000221
    26  C   -0.001728  -0.135755  -0.000190   0.043341   0.074379  -0.008856
    27  H    0.000046  -0.000190   0.000638   0.000309   0.000046   0.000019
    28  N    0.000800   0.043341   0.000309   0.046020  -0.031757  -0.002015
    29  C    0.001184   0.074379   0.000046  -0.031757  -0.055118   0.009334
    30  O   -0.000221  -0.008856   0.000019  -0.002015   0.009334   0.023002
    31  H    0.000148   0.002707   0.000013  -0.000378  -0.002023   0.000403
    32  H   -0.000047  -0.000497  -0.000247  -0.000228   0.000204  -0.000006
    33  Cl   0.000837  -0.001235   0.000073  -0.005605  -0.000756   0.009846
    34  H   -0.000028   0.000290  -0.000007  -0.000515  -0.000007  -0.000547
    35  H   -0.000004   0.000054  -0.000001  -0.000122  -0.000001  -0.000074
    36  O    0.000000  -0.000180   0.000001   0.000135   0.000100   0.000014
    37  H    0.000001   0.000088   0.000001  -0.000141  -0.000081   0.000016
    38  H   -0.000173   0.003627   0.000078   0.001098  -0.000659   0.000106
    39  H   -0.000273   0.003396  -0.000055  -0.003007  -0.001531  -0.001058
    40  H    0.000168   0.002629   0.000115  -0.003084  -0.002209   0.000557
              31         32         33         34         35         36
     1  C    0.000099   0.000014  -0.018863   0.006130   0.000557  -0.006585
     2  C   -0.000027  -0.000003   0.003462   0.000676   0.003200   0.001585
     3  C    0.000003   0.000000  -0.000131   0.000103   0.000003  -0.000213
     4  H    0.000001   0.000000   0.000492  -0.000498  -0.000163   0.000196
     5  H    0.000000   0.000000   0.000287  -0.000339  -0.000024   0.000092
     6  H    0.000000   0.000000  -0.000044   0.000061   0.000004  -0.000041
     7  C    0.000001   0.000000   0.002555  -0.002344  -0.001673   0.000570
     8  H    0.000004   0.000000  -0.000163  -0.000108  -0.000143   0.000011
     9  H    0.000000   0.000000   0.000145  -0.000172  -0.000089   0.000030
    10  H    0.000000   0.000000   0.000163  -0.000223   0.000018   0.000002
    11  C   -0.000085  -0.000007   0.006539  -0.000768   0.001683   0.002687
    12  O    0.000017  -0.000005   0.011495  -0.002021  -0.000329   0.000551
    13  N   -0.000107  -0.000008   0.002646  -0.001305  -0.001409   0.001067
    14  H   -0.000021  -0.000002   0.000837  -0.000272   0.000244   0.000025
    15  H    0.000003  -0.000002   0.000649  -0.000217  -0.000459   0.000189
    16  Cu   0.000423   0.000048  -0.098079   0.008787  -0.000938  -0.002372
    17  H    0.000022  -0.000014  -0.000001   0.000006   0.000002  -0.000001
    18  H    0.000020  -0.000068   0.000586  -0.000018  -0.000001   0.000001
    19  H   -0.000008   0.000051  -0.000140   0.000017   0.000004  -0.000004
    20  C    0.000142  -0.000079  -0.000029  -0.000003  -0.000007  -0.000002
    21  C   -0.001141   0.000955  -0.000759  -0.000055   0.000022   0.000019
    22  H    0.000034  -0.000056   0.000043  -0.000003  -0.000001   0.000000
    23  C    0.000035  -0.000199   0.000050  -0.000004  -0.000004   0.000000
    24  H   -0.000009  -0.000163   0.000053  -0.000001   0.000000   0.000000
    25  O    0.000148  -0.000047   0.000837  -0.000028  -0.000004   0.000000
    26  C    0.002707  -0.000497  -0.001235   0.000290   0.000054  -0.000180
    27  H    0.000013  -0.000247   0.000073  -0.000007  -0.000001   0.000001
    28  N   -0.000378  -0.000228  -0.005605  -0.000515  -0.000122   0.000135
    29  C   -0.002023   0.000204  -0.000756  -0.000007  -0.000001   0.000100
    30  O    0.000403  -0.000006   0.009846  -0.000547  -0.000074   0.000014
    31  H   -0.000340  -0.000022   0.000087  -0.000005   0.000001   0.000001
    32  H   -0.000022   0.000705  -0.000046   0.000002   0.000000   0.000000
    33  Cl   0.000087  -0.000046   0.139201  -0.007161  -0.000485   0.000594
    34  H   -0.000005   0.000002  -0.007161   0.001630   0.000459  -0.000620
    35  H    0.000001   0.000000  -0.000485   0.000459   0.002159  -0.000504
    36  O    0.000001   0.000000   0.000594  -0.000620  -0.000504   0.001727
    37  H    0.000000   0.000000   0.000145  -0.000090   0.000012   0.000502
    38  H   -0.000053  -0.000071   0.000028   0.000026   0.000030  -0.000002
    39  H   -0.000071   0.000070  -0.006262   0.000409   0.000038  -0.000022
    40  H   -0.000012  -0.000062   0.002528  -0.000284  -0.000056   0.000122
              37         38         39         40
     1  C    0.003752   0.000682   0.002216  -0.000613
     2  C   -0.001565  -0.000229  -0.000548   0.000367
     3  C    0.000510   0.000005   0.000141   0.000093
     4  H    0.000099   0.000000  -0.000020   0.000033
     5  H   -0.000017  -0.000001  -0.000013   0.000010
     6  H    0.000037   0.000001   0.000004  -0.000001
     7  C   -0.000001  -0.000011  -0.000066   0.000038
     8  H    0.000014   0.000007   0.000021  -0.000005
     9  H   -0.000005  -0.000002  -0.000006   0.000003
    10  H    0.000005   0.000000  -0.000002   0.000005
    11  C   -0.003046  -0.000402  -0.001560  -0.000312
    12  O    0.000412  -0.000096  -0.000904   0.001230
    13  N   -0.000229  -0.000686  -0.000624   0.000506
    14  H   -0.000015  -0.000045  -0.000129   0.000062
    15  H   -0.000010  -0.000033  -0.000061   0.000026
    16  Cu  -0.000098  -0.001548   0.009989  -0.000755
    17  H    0.000001  -0.000122  -0.000084   0.000100
    18  H    0.000005  -0.000065  -0.000005   0.000320
    19  H   -0.000003  -0.000202  -0.000017  -0.000053
    20  C    0.000011   0.000134   0.001234   0.000522
    21  C   -0.000035  -0.001607  -0.001802  -0.002683
    22  H    0.000001   0.000158   0.000012   0.000055
    23  C    0.000001   0.000662  -0.000107  -0.000130
    24  H    0.000000  -0.000030  -0.000048   0.000035
    25  O    0.000001  -0.000173  -0.000273   0.000168
    26  C    0.000088   0.003627   0.003396   0.002629
    27  H    0.000001   0.000078  -0.000055   0.000115
    28  N   -0.000141   0.001098  -0.003007  -0.003084
    29  C   -0.000081  -0.000659  -0.001531  -0.002209
    30  O    0.000016   0.000106  -0.001058   0.000557
    31  H    0.000000  -0.000053  -0.000071  -0.000012
    32  H    0.000000  -0.000071   0.000070  -0.000062
    33  Cl   0.000145   0.000028  -0.006262   0.002528
    34  H   -0.000090   0.000026   0.000409  -0.000284
    35  H    0.000012   0.000030   0.000038  -0.000056
    36  O    0.000502  -0.000002  -0.000022   0.000122
    37  H   -0.000404  -0.000011  -0.000035   0.000001
    38  H   -0.000011  -0.000761  -0.000134   0.000179
    39  H   -0.000035  -0.000134  -0.001199  -0.000663
    40  H    0.000001   0.000179  -0.000663  -0.001566
 Mulliken charges and spin densities:
               1          2
     1  C   -0.597349   0.007878
     2  C    0.402602  -0.000350
     3  C   -0.759953  -0.000426
     4  H    0.189002  -0.000204
     5  H    0.169080  -0.000086
     6  H    0.181387  -0.000011
     7  C   -0.531532   0.000098
     8  H    0.139679   0.000081
     9  H    0.166994   0.000011
    10  H    0.171809  -0.000010
    11  C   -0.049219  -0.006150
    12  O   -0.281475   0.007480
    13  N    0.222744   0.058887
    14  H    0.200714  -0.004180
    15  H    0.349789  -0.002282
    16  Cu   0.003400   0.825425
    17  H    0.248779  -0.000013
    18  H    0.160992   0.000102
    19  H    0.179363  -0.000183
    20  C   -0.738682   0.000639
    21  C    0.421365   0.001000
    22  H    0.160087   0.000027
    23  C   -0.597014   0.000237
    24  H    0.152041  -0.000049
    25  O   -0.180640  -0.000072
    26  C   -0.759104   0.006213
    27  H    0.167778   0.000286
    28  N    0.243710   0.062295
    29  C    0.312468  -0.006111
    30  O   -0.270085   0.009015
    31  H    0.364773  -0.000138
    32  H    0.170434   0.000216
    33  Cl  -0.580429   0.043579
    34  H    0.129751   0.000981
    35  H    0.332497   0.002001
    36  O   -0.148344  -0.000326
    37  H    0.352050  -0.000171
    38  H    0.313007  -0.000123
    39  H    0.214775  -0.002779
    40  H    0.372756  -0.002786
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.264852   0.009879
     2  C    0.532353   0.000630
     3  C   -0.220484  -0.000727
     7  C   -0.053050   0.000180
    11  C   -0.049219  -0.006150
    12  O   -0.281475   0.007480
    13  N    0.773248   0.052424
    16  Cu   0.003400   0.825425
    20  C   -0.230549   0.000844
    21  C    0.670145   0.000987
    23  C   -0.114453   0.000432
    25  O    0.184132  -0.000210
    26  C   -0.446098   0.006090
    28  N    0.831241   0.056730
    29  C    0.312468  -0.006111
    30  O   -0.270085   0.009015
    33  Cl  -0.580429   0.043579
    36  O    0.203706  -0.000497
 APT charges:
               1
     1  C    0.218198
     2  C    0.163887
     3  C    0.061191
     4  H   -0.020158
     5  H   -0.010638
     6  H   -0.014259
     7  C    0.055927
     8  H   -0.029759
     9  H   -0.016794
    10  H   -0.016008
    11  C    1.597500
    12  O   -1.197662
    13  N   -0.697429
    14  H    0.274955
    15  H    0.225704
    16  Cu   1.911053
    17  H   -0.054246
    18  H   -0.023603
    19  H   -0.017692
    20  C    0.041237
    21  C    0.154675
    22  H   -0.021630
    23  C    0.044554
    24  H    0.017772
    25  O   -0.970467
    26  C    0.264811
    27  H   -0.008763
    28  N   -0.708376
    29  C    1.593790
    30  O   -1.219323
    31  H    0.421628
    32  H   -0.021904
    33  Cl  -0.993634
    34  H   -0.008638
    35  H    0.001418
    36  O   -0.973507
    37  H    0.426140
    38  H    0.020042
    39  H    0.275239
    40  H    0.254768
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.219616
     2  C    0.155250
     3  C    0.016136
     7  C   -0.006633
    11  C    1.597500
    12  O   -1.197662
    13  N   -0.196770
    16  Cu   1.911053
    20  C   -0.008822
    21  C    0.100429
    23  C    0.018794
    25  O   -0.548839
    26  C    0.284853
    28  N   -0.178369
    29  C    1.593790
    30  O   -1.219323
    33  Cl  -0.993634
    36  O   -0.547368
 Electronic spatial extent (au):  <R**2>=           7401.2681
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.6122    Y=              3.3860    Z=             -9.4483  Tot=             10.1654
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -68.7861   YY=           -103.0349   ZZ=           -123.1013
   XY=             -3.2226   XZ=              7.7198   YZ=              9.5159
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             29.5213   YY=             -4.7275   ZZ=            -24.7938
   XY=             -3.2226   XZ=              7.7198   YZ=              9.5159
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              8.3048  YYY=             19.9271  ZZZ=            -62.2957  XYY=             -0.0636
  XXY=             -5.5488  XXZ=            -15.7742  XZZ=              6.7178  YZZ=              6.7139
  YYZ=            -38.5164  XYZ=             13.0783
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6924.9868 YYYY=          -1023.9410 ZZZZ=           -871.7915 XXXY=            -55.2040
 XXXZ=             26.2424 YYYX=           -280.2372 YYYZ=             18.2986 ZZZX=             34.3919
 ZZZY=             50.3744 XXYY=          -1245.9320 XXZZ=          -1320.0946 YYZZ=           -340.5647
 XXYZ=             51.3315 YYXZ=             -9.6423 ZZXY=            -32.7008
 N-N= 2.125454969396D+03 E-N=-1.112511278087D+04  KE= 2.900583701370D+03
  Exact polarizability: 247.075   4.594 211.979   0.529  -0.353 198.412
 Approx polarizability: 205.379   2.263 187.069   3.560  -1.659 180.777
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00189      -2.12453      -0.75808      -0.70867
     2  C(13)             -0.00009      -0.10148      -0.03621      -0.03385
     3  C(13)              0.00001       0.01246       0.00445       0.00416
     4  H(1)               0.00000       0.00024       0.00009       0.00008
     5  H(1)               0.00000       0.01611       0.00575       0.00537
     6  H(1)               0.00000       0.00880       0.00314       0.00294
     7  C(13)              0.00000      -0.00303      -0.00108      -0.00101
     8  H(1)               0.00002       0.06808       0.02429       0.02271
     9  H(1)               0.00000      -0.01819      -0.00649      -0.00607
    10  H(1)               0.00002       0.06715       0.02396       0.02240
    11  C(13)             -0.00068      -0.75900      -0.27083      -0.25318
    12  O(17)              0.01850     -11.21489      -4.00175      -3.74088
    13  N(14)              0.05404      17.45938       6.22994       5.82382
    14  H(1)              -0.00137      -6.13003      -2.18735      -2.04476
    15  H(1)              -0.00072      -3.19914      -1.14153      -1.06712
    16  Cu(63)            -0.09686    -114.88586     -40.99413     -38.32180
    17  H(1)               0.00001       0.05002       0.01785       0.01669
    18  H(1)               0.00004       0.17629       0.06290       0.05880
    19  H(1)               0.00000      -0.02098      -0.00749      -0.00700
    20  C(13)              0.00059       0.65915       0.23520       0.21987
    21  C(13)              0.00184       2.07209       0.73937       0.69118
    22  H(1)               0.00000      -0.00311      -0.00111      -0.00104
    23  C(13)              0.00023       0.25554       0.09118       0.08524
    24  H(1)               0.00000       0.00474       0.00169       0.00158
    25  O(17)             -0.00049       0.29869       0.10658       0.09963
    26  C(13)             -0.00204      -2.28783      -0.81636      -0.76314
    27  H(1)               0.00004       0.16547       0.05904       0.05519
    28  N(14)              0.05794      18.72165       6.68035       6.24487
    29  C(13)             -0.00087      -0.97472      -0.34780      -0.32513
    30  O(17)              0.01694     -10.26605      -3.66318      -3.42439
    31  H(1)               0.00001       0.05885       0.02100       0.01963
    32  H(1)               0.00011       0.47489       0.16945       0.15841
    33  Cl(35)             0.03437      15.07138       5.37784       5.02727
    34  H(1)              -0.00002      -0.07354      -0.02624      -0.02453
    35  H(1)               0.00089       3.97110       1.41699       1.32462
    36  O(17)             -0.00037       0.22572       0.08054       0.07529
    37  H(1)               0.00001       0.03369       0.01202       0.01124
    38  H(1)               0.00006       0.24599       0.08777       0.08205
    39  H(1)              -0.00146      -6.51024      -2.32302      -2.17158
    40  H(1)              -0.00104      -4.66940      -1.66616      -1.55755
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009472     -0.003899     -0.005573
     2   Atom        0.004752     -0.002580     -0.002172
     3   Atom        0.002054     -0.001126     -0.000928
     4   Atom        0.001717     -0.000796     -0.000921
     5   Atom        0.001313     -0.000782     -0.000531
     6   Atom        0.001608     -0.000773     -0.000835
     7   Atom        0.002429     -0.001083     -0.001346
     8   Atom        0.001757     -0.000131     -0.001626
     9   Atom        0.001710     -0.000763     -0.000947
    10   Atom        0.001321     -0.000586     -0.000735
    11   Atom        0.004557      0.002392     -0.006948
    12   Atom        0.010123      0.027053     -0.037176
    13   Atom        0.060816     -0.039318     -0.021498
    14   Atom        0.002866      0.006751     -0.009618
    15   Atom       -0.000233     -0.009304      0.009538
    16   Atom        2.267357     -1.051830     -1.215526
    17   Atom        0.002630     -0.001452     -0.001177
    18   Atom        0.001138     -0.000885     -0.000253
    19   Atom        0.001181      0.000139     -0.001319
    20   Atom        0.002060     -0.000834     -0.001226
    21   Atom        0.006445     -0.003489     -0.002955
    22   Atom        0.001384     -0.000674     -0.000710
    23   Atom        0.002210     -0.001117     -0.001093
    24   Atom        0.001584     -0.000840     -0.000744
    25   Atom        0.007360     -0.002370     -0.004990
    26   Atom        0.011368     -0.004716     -0.006652
    27   Atom        0.000993     -0.000461     -0.000532
    28   Atom        0.082554     -0.032791     -0.049764
    29   Atom        0.008106     -0.000087     -0.008019
    30   Atom        0.018876      0.012545     -0.031421
    31   Atom        0.001253      0.000168     -0.001421
    32   Atom        0.001162     -0.000605     -0.000558
    33   Atom       -0.168684     -0.105399      0.274084
    34   Atom        0.004890     -0.003542     -0.001348
    35   Atom        0.003924     -0.002459     -0.001465
    36   Atom        0.002719     -0.000879     -0.001840
    37   Atom        0.000366      0.001167     -0.001533
    38   Atom        0.005503     -0.003604     -0.001900
    39   Atom        0.001882     -0.011288      0.009406
    40   Atom       -0.000070      0.011473     -0.011403
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002904      0.003247     -0.000707
     2   Atom        0.000404     -0.001446      0.000036
     3   Atom       -0.000511     -0.000707      0.000119
     4   Atom       -0.001141     -0.000921      0.000354
     5   Atom       -0.000150     -0.000690      0.000045
     6   Atom       -0.000470     -0.000109      0.000026
     7   Atom        0.001342     -0.000377     -0.000152
     8   Atom        0.002419     -0.000121     -0.000149
     9   Atom        0.000798      0.000224      0.000046
    10   Atom        0.000887     -0.000513     -0.000232
    11   Atom       -0.005280      0.004365      0.001639
    12   Atom       -0.058428     -0.003727      0.002971
    13   Atom        0.065856      0.081699      0.039890
    14   Atom        0.014854      0.003088     -0.001289
    15   Atom        0.006380      0.008242      0.008240
    16   Atom        2.322187      1.885256      0.775327
    17   Atom       -0.000334      0.001324     -0.000300
    18   Atom        0.001664      0.001924      0.001226
    19   Atom        0.001927      0.000431      0.000295
    20   Atom        0.001779      0.001085      0.000524
    21   Atom        0.000330      0.002552      0.000135
    22   Atom        0.000667     -0.000533     -0.000195
    23   Atom        0.000538     -0.000541     -0.000093
    24   Atom       -0.000142     -0.000515      0.000098
    25   Atom       -0.000690     -0.002381      0.001079
    26   Atom       -0.001091     -0.001946      0.000905
    27   Atom        0.000756      0.000660      0.000298
    28   Atom        0.084853      0.066048      0.034102
    29   Atom       -0.003423     -0.002533      0.002502
    30   Atom       -0.057779     -0.018579      0.015947
    31   Atom       -0.002186     -0.000904      0.000822
    32   Atom        0.000223      0.000044      0.000006
    33   Atom        0.037355     -0.090304     -0.192435
    34   Atom        0.000964     -0.003764     -0.000508
    35   Atom       -0.000688      0.002917     -0.000013
    36   Atom       -0.002693      0.004521     -0.000599
    37   Atom       -0.002248      0.000612     -0.000680
    38   Atom        0.003165     -0.004194     -0.001067
    39   Atom        0.005095      0.014300      0.000907
    40   Atom        0.010183      0.005373      0.004732
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0062    -0.839    -0.299    -0.280 -0.1917  0.0578  0.9798
     1 C(13)  Bbb    -0.0045    -0.604    -0.216    -0.202  0.2073  0.9781 -0.0172
              Bcc     0.0108     1.443     0.515     0.481  0.9593 -0.1998  0.1995
 
              Baa    -0.0027    -0.358    -0.128    -0.119 -0.1397  0.8692 -0.4743
     2 C(13)  Bbb    -0.0024    -0.322    -0.115    -0.107  0.1458  0.4918  0.8584
              Bcc     0.0051     0.679     0.242     0.227  0.9794  0.0508 -0.1955
 
              Baa    -0.0012    -0.162    -0.058    -0.054  0.1404  0.9879 -0.0660
     3 C(13)  Bbb    -0.0011    -0.146    -0.052    -0.049  0.2246  0.0331  0.9739
              Bcc     0.0023     0.308     0.110     0.103  0.9643 -0.1516 -0.2172
 
              Baa    -0.0012    -0.660    -0.235    -0.220  0.3752  0.9252  0.0574
     4 H(1)   Bbb    -0.0012    -0.646    -0.230    -0.215  0.2403 -0.1569  0.9579
              Bcc     0.0024     1.306     0.466     0.435  0.8953 -0.3456 -0.2812
 
              Baa    -0.0008    -0.423    -0.151    -0.141  0.1047  0.9890  0.1041
     5 H(1)   Bbb    -0.0008    -0.406    -0.145    -0.135  0.3043 -0.1315  0.9435
              Bcc     0.0016     0.829     0.296     0.276  0.9468 -0.0671 -0.3147
 
              Baa    -0.0009    -0.461    -0.164    -0.154  0.1745  0.9643 -0.1993
     6 H(1)   Bbb    -0.0008    -0.448    -0.160    -0.149  0.0797  0.1879  0.9789
              Bcc     0.0017     0.908     0.324     0.303  0.9814 -0.1867 -0.0441
 
              Baa    -0.0015    -0.207    -0.074    -0.069 -0.3042  0.9412  0.1472
     7 C(13)  Bbb    -0.0014    -0.185    -0.066    -0.062  0.1361 -0.1099  0.9846
              Bcc     0.0029     0.392     0.140     0.131  0.9428  0.3196 -0.0946
 
              Baa    -0.0018    -0.961    -0.343    -0.321 -0.5275  0.7914  0.3089
     8 H(1)   Bbb    -0.0016    -0.862    -0.307    -0.287  0.2031 -0.2356  0.9504
              Bcc     0.0034     1.823     0.650     0.608  0.8249  0.5641 -0.0365
 
              Baa    -0.0010    -0.537    -0.192    -0.179 -0.2877  0.8627  0.4159
     9 H(1)   Bbb    -0.0010    -0.510    -0.182    -0.170  0.0495 -0.4203  0.9061
              Bcc     0.0020     1.047     0.374     0.349  0.9564  0.2813  0.0782
 
              Baa    -0.0009    -0.504    -0.180    -0.168 -0.2878  0.9091  0.3013
    10 H(1)   Bbb    -0.0009    -0.454    -0.162    -0.152  0.3056 -0.2110  0.9285
              Bcc     0.0018     0.958     0.342     0.320  0.9076  0.3593 -0.2171
 
              Baa    -0.0094    -1.263    -0.451    -0.421 -0.3843 -0.2934  0.8753
    11 C(13)  Bbb     0.0002     0.024     0.008     0.008  0.4610  0.7605  0.4573
              Bcc     0.0092     1.240     0.442     0.413  0.7999 -0.5793  0.1570
 
              Baa    -0.0407     2.944     1.050     0.982  0.7377  0.6252  0.2546
    12 O(17)  Bbb    -0.0371     2.687     0.959     0.896 -0.1669 -0.1966  0.9662
              Bcc     0.0778    -5.631    -2.009    -1.878 -0.6541  0.7553  0.0407
 
              Baa    -0.0723    -2.789    -0.995    -0.930 -0.6090  0.6244  0.4891
    13 N(14)  Bbb    -0.0712    -2.748    -0.980    -0.917 -0.1115 -0.6779  0.7266
              Bcc     0.1436     5.537     1.976     1.847  0.7853  0.3880  0.4825
 
              Baa    -0.0131    -6.986    -2.493    -2.330 -0.5671  0.4685  0.6775
    14 H(1)   Bbb    -0.0067    -3.593    -1.282    -1.199  0.4899 -0.4694  0.7346
              Bcc     0.0198    10.580     3.775     3.529  0.6621  0.7485  0.0367
 
              Baa    -0.0134    -7.154    -2.553    -2.386 -0.3096  0.9248 -0.2209
    15 H(1)   Bbb    -0.0047    -2.518    -0.898    -0.840  0.8193  0.1416 -0.5555
              Bcc     0.0181     9.672     3.451     3.226  0.4825  0.3530  0.8016
 
              Baa    -2.3225  -328.824  -117.333  -109.684 -0.5391  0.7422  0.3983
    16 Cu(63) Bbb    -1.8989  -268.854   -95.934   -89.680 -0.0926 -0.5222  0.8478
              Bcc     4.2214   597.678   213.266   199.364  0.8372  0.4201  0.3502
 
              Baa    -0.0017    -0.925    -0.330    -0.308 -0.1891  0.6026  0.7753
    17 H(1)   Bbb    -0.0013    -0.719    -0.257    -0.240  0.2512  0.7930 -0.5551
              Bcc     0.0031     1.644     0.587     0.548  0.9493 -0.0897  0.3013
 
              Baa    -0.0019    -0.999    -0.356    -0.333 -0.2558  0.8924 -0.3717
    18 H(1)   Bbb    -0.0016    -0.852    -0.304    -0.284 -0.6254  0.1404  0.7676
              Bcc     0.0035     1.851     0.660     0.617  0.7372  0.4288  0.5222
 
              Baa    -0.0014    -0.746    -0.266    -0.249 -0.3374  0.2486  0.9079
    19 H(1)   Bbb    -0.0013    -0.707    -0.252    -0.236 -0.5149  0.7587 -0.3991
              Bcc     0.0027     1.453     0.518     0.485  0.7881  0.6021  0.1280
 
              Baa    -0.0017    -0.226    -0.080    -0.075 -0.4165  0.9076 -0.0522
    20 C(13)  Bbb    -0.0016    -0.208    -0.074    -0.069 -0.2585 -0.0633  0.9639
              Bcc     0.0032     0.434     0.155     0.145  0.8716  0.4150  0.2610
 
              Baa    -0.0036    -0.486    -0.173    -0.162 -0.2162 -0.3748  0.9015
    21 C(13)  Bbb    -0.0035    -0.467    -0.167    -0.156 -0.1223  0.9265  0.3559
              Bcc     0.0071     0.953     0.340     0.318  0.9687  0.0333  0.2462
 
              Baa    -0.0009    -0.477    -0.170    -0.159 -0.1172  0.8329  0.5409
    22 H(1)   Bbb    -0.0008    -0.437    -0.156    -0.146  0.3408 -0.4778  0.8097
              Bcc     0.0017     0.914     0.326     0.305  0.9328  0.2792 -0.2278
 
              Baa    -0.0012    -0.162    -0.058    -0.054 -0.1030  0.9501  0.2945
    23 C(13)  Bbb    -0.0012    -0.158    -0.056    -0.053  0.1937 -0.2712  0.9428
              Bcc     0.0024     0.320     0.114     0.107  0.9756  0.1542 -0.1561
 
              Baa    -0.0009    -0.490    -0.175    -0.163  0.1060 -0.6983  0.7080
    24 H(1)   Bbb    -0.0008    -0.419    -0.149    -0.140  0.1896  0.7131  0.6749
              Bcc     0.0017     0.909     0.324     0.303  0.9761 -0.0627 -0.2080
 
              Baa    -0.0057     0.412     0.147     0.138  0.1584 -0.2744  0.9485
    25 O(17)  Bbb    -0.0022     0.158     0.056     0.053  0.1329  0.9578  0.2549
              Bcc     0.0079    -0.570    -0.203    -0.190  0.9784 -0.0857 -0.1882
 
              Baa    -0.0071    -0.956    -0.341    -0.319  0.0806 -0.3186  0.9445
    26 C(13)  Bbb    -0.0045    -0.609    -0.217    -0.203  0.1028  0.9451  0.3101
              Bcc     0.0117     1.565     0.558     0.522  0.9914 -0.0721 -0.1089
 
              Baa    -0.0008    -0.425    -0.152    -0.142 -0.0750  0.7504 -0.6567
    27 H(1)   Bbb    -0.0008    -0.409    -0.146    -0.137 -0.4894  0.5461  0.6799
              Bcc     0.0016     0.835     0.298     0.278  0.8688  0.3723  0.3263
 
              Baa    -0.0781    -3.013    -1.075    -1.005 -0.5548  0.6971  0.4541
    28 N(14)  Bbb    -0.0764    -2.947    -1.052    -0.983 -0.0391 -0.5671  0.8227
              Bcc     0.1545     5.960     2.127     1.988  0.8310  0.4387  0.3419
 
              Baa    -0.0089    -1.192    -0.426    -0.398  0.0963 -0.2375  0.9666
    29 C(13)  Bbb    -0.0011    -0.141    -0.050    -0.047  0.3883  0.9032  0.1832
              Bcc     0.0099     1.333     0.476     0.445  0.9165 -0.3577 -0.1791
 
              Baa    -0.0424     3.068     1.095     1.023  0.7036  0.6817  0.2004
    30 O(17)  Bbb    -0.0366     2.648     0.945     0.883  0.0132 -0.2946  0.9555
              Bcc     0.0790    -5.716    -2.040    -1.907  0.7105 -0.6697 -0.2163
 
              Baa    -0.0018    -0.945    -0.337    -0.315 -0.0378 -0.4260  0.9039
    31 H(1)   Bbb    -0.0015    -0.805    -0.287    -0.268  0.6494  0.6770  0.3463
              Bcc     0.0033     1.749     0.624     0.584  0.7595 -0.6001 -0.2511
 
              Baa    -0.0006    -0.337    -0.120    -0.113 -0.1229  0.9923 -0.0120
    32 H(1)   Bbb    -0.0006    -0.298    -0.106    -0.099 -0.0269  0.0088  0.9996
              Bcc     0.0012     0.636     0.227     0.212  0.9921  0.1232  0.0256
 
              Baa    -0.1866    -9.764    -3.484    -3.257  0.8501  0.4055  0.3360
    33 Cl(35) Bbb    -0.1857    -9.718    -3.468    -3.242 -0.4957  0.8315  0.2507
              Bcc     0.3722    19.482     6.952     6.499 -0.1778 -0.3797  0.9079
 
              Baa    -0.0037    -1.954    -0.697    -0.652 -0.0560  0.9904  0.1264
    34 H(1)   Bbb    -0.0031    -1.661    -0.593    -0.554  0.4328 -0.0901  0.8970
              Bcc     0.0068     3.615     1.290     1.206  0.8998  0.1049 -0.4236
 
              Baa    -0.0029    -1.555    -0.555    -0.519 -0.3746 -0.5463  0.7492
    35 H(1)   Bbb    -0.0023    -1.248    -0.445    -0.416 -0.1553  0.8335  0.5302
              Bcc     0.0053     2.803     1.000     0.935  0.9141 -0.0822  0.3971
 
              Baa    -0.0049     0.352     0.126     0.117 -0.5608 -0.2607  0.7858
    36 O(17)  Bbb    -0.0016     0.114     0.041     0.038  0.1435  0.9042  0.4024
              Bcc     0.0064    -0.466    -0.166    -0.155  0.8154 -0.3384  0.4697
 
              Baa    -0.0017    -0.915    -0.326    -0.305 -0.2434  0.0387  0.9692
    37 H(1)   Bbb    -0.0015    -0.806    -0.288    -0.269  0.7361  0.6581  0.1585
              Bcc     0.0032     1.721     0.614     0.574 -0.6316  0.7520 -0.1887
 
              Baa    -0.0046    -2.480    -0.885    -0.827 -0.3704  0.9037 -0.2145
    38 H(1)   Bbb    -0.0037    -1.961    -0.700    -0.654  0.2943  0.3333  0.8957
              Bcc     0.0083     4.441     1.585     1.481  0.8810  0.2687 -0.3895
 
              Baa    -0.0141    -7.543    -2.692    -2.516 -0.5062  0.8171  0.2760
    39 H(1)   Bbb    -0.0068    -3.603    -1.286    -1.202  0.6025  0.5640 -0.5648
              Bcc     0.0209    11.147     3.977     3.718  0.6171  0.1196  0.7777
 
              Baa    -0.0136    -7.239    -2.583    -2.415 -0.3456 -0.0366  0.9377
    40 H(1)   Bbb    -0.0054    -2.865    -1.022    -0.956  0.7888 -0.5526  0.2691
              Bcc     0.0189    10.105     3.606     3.371  0.5082  0.8327  0.2199
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul 23 16:41:44 2021, MaxMem=  4294967296 cpu:        36.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     247
 Leave Link  701 at Fri Jul 23 16:42:03 2021, MaxMem=  4294967296 cpu:       291.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 16:42:03 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 16:51:45 2021, MaxMem=  4294967296 cpu:      9295.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 6.34293047D-01 1.33213803D+00-3.71726129D+00
 Polarizability= 2.47075376D+02 4.59407086D+00 2.11979269D+02
                 5.28852078D-01-3.53476520D-01 1.98411506D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001773011    0.002258908    0.000073702
      2        6           0.000145760   -0.000404447    0.000082957
      3        6           0.000069645    0.000190184   -0.000112760
      4        1           0.000003698   -0.000043783   -0.000015805
      5        1           0.000070373   -0.000062110   -0.000048929
      6        1           0.000024789   -0.000012330    0.000033515
      7        6          -0.000043557    0.000027109   -0.000004847
      8        1           0.000006771   -0.000132752    0.000006076
      9        1           0.000062676    0.000000365    0.000012140
     10        1           0.000078109   -0.000011956   -0.000027596
     11        6           0.002438878   -0.001102629   -0.000394015
     12        8           0.005172567   -0.005407935   -0.002366930
     13        7           0.006258732    0.003565899   -0.002048847
     14        1           0.001358331   -0.000457533    0.000277909
     15        1          -0.000979628   -0.001363938   -0.001425071
     16       29          -0.005764074   -0.003014013    0.010300684
     17        1          -0.000255270    0.000006852   -0.000199610
     18        1           0.000139448    0.000006414    0.000408626
     19        1           0.000266409    0.000155322   -0.000127182
     20        6          -0.000479539    0.000023670   -0.000174135
     21        6           0.000518862    0.000274261    0.000713832
     22        1           0.000015697   -0.000055663    0.000058717
     23        6          -0.000199384   -0.000028465   -0.000588458
     24        1           0.000060727    0.000040178    0.000038181
     25        8          -0.003293764    0.002471625    0.001182044
     26        6           0.003441028   -0.000206674   -0.002372243
     27        1          -0.000319741   -0.000039078   -0.000064621
     28        7          -0.005828095    0.006079622   -0.005481953
     29        6           0.004518293   -0.001066241   -0.000747067
     30        8          -0.007396212    0.005717518   -0.000108115
     31        1           0.000192363   -0.000481478   -0.000225180
     32        1          -0.000317028   -0.000072213    0.000109223
     33       17           0.000206316   -0.000471827    0.001250271
     34        1          -0.000061764    0.000044673    0.000079297
     35        1           0.000392651   -0.000611065   -0.000105662
     36        8          -0.000240995   -0.000045701    0.000708898
     37        1           0.000416627   -0.000036064    0.000077358
     38        1           0.000502214    0.000250836   -0.000531525
     39        1          -0.001877768    0.000157480    0.000824349
     40        1           0.002468866   -0.006143018    0.000932774
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010300684 RMS     0.002218154
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 16:51:45 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.027083552 RMS     0.004224634
 Search for a local minimum.
 Step number   1 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42246D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00087   0.00124   0.00173   0.00232   0.00262
     Eigenvalues ---    0.00293   0.00335   0.00372   0.00415   0.00481
     Eigenvalues ---    0.00817   0.00880   0.01618   0.01925   0.01982
     Eigenvalues ---    0.02766   0.03019   0.03231   0.03412   0.03648
     Eigenvalues ---    0.03698   0.04005   0.04341   0.04374   0.04394
     Eigenvalues ---    0.04505   0.04626   0.04729   0.04752   0.04762
     Eigenvalues ---    0.04805   0.04847   0.04873   0.04899   0.04956
     Eigenvalues ---    0.05021   0.05087   0.05248   0.05366   0.05764
     Eigenvalues ---    0.05893   0.06009   0.06539   0.07058   0.07701
     Eigenvalues ---    0.07798   0.08616   0.09556   0.10118   0.12681
     Eigenvalues ---    0.12715   0.13086   0.13132   0.13680   0.13802
     Eigenvalues ---    0.14197   0.14525   0.14667   0.15057   0.15237
     Eigenvalues ---    0.15790   0.15835   0.15934   0.15949   0.17721
     Eigenvalues ---    0.17915   0.18995   0.19437   0.19662   0.20014
     Eigenvalues ---    0.21163   0.21870   0.23352   0.25455   0.25714
     Eigenvalues ---    0.25895   0.26846   0.28550   0.30519   0.30938
     Eigenvalues ---    0.31442   0.31932   0.32940   0.34214   0.34816
     Eigenvalues ---    0.34927   0.34967   0.35025   0.35171   0.35279
     Eigenvalues ---    0.35343   0.35483   0.35517   0.35553   0.35725
     Eigenvalues ---    0.36034   0.36205   0.36235   0.36385   0.36430
     Eigenvalues ---    0.36590   0.40340   0.41805   0.45333   0.46150
     Eigenvalues ---    0.47059   0.47268   0.47854   0.52665   0.54999
     Eigenvalues ---    0.55201   0.59185   0.87629   0.88773
 RFO step:  Lambda=-2.39001948D-02 EMin= 8.68164041D-04
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.766
 Iteration  1 RMS(Cart)=  0.18554038 RMS(Int)=  0.00425311
 Iteration  2 RMS(Cart)=  0.01844246 RMS(Int)=  0.00067795
 Iteration  3 RMS(Cart)=  0.00007303 RMS(Int)=  0.00067757
 Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.00067757
 ITry= 1 IFail=0 DXMaxC= 9.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92527  -0.00011   0.00000  -0.00417  -0.00417   2.92110
    R2        2.85581  -0.00376   0.00000  -0.00370  -0.00370   2.85211
    R3        2.79318  -0.00880   0.00000  -0.01036  -0.01036   2.78282
    R4        2.05000  -0.00011   0.00000   0.00084   0.00084   2.05084
    R5        2.88081  -0.00013   0.00000  -0.00042  -0.00042   2.88040
    R6        2.88539   0.00008   0.00000  -0.00107  -0.00107   2.88432
    R7        2.05298   0.00001   0.00000  -0.00010  -0.00010   2.05288
    R8        2.04902  -0.00005   0.00000  -0.00010  -0.00010   2.04892
    R9        2.04987  -0.00005   0.00000  -0.00031  -0.00031   2.04957
   R10        2.05269  -0.00005   0.00000   0.00052   0.00052   2.05321
   R11        2.05138   0.00011   0.00000  -0.00024  -0.00024   2.05113
   R12        2.05391  -0.00004   0.00000  -0.00012  -0.00012   2.05380
   R13        2.04985  -0.00007   0.00000  -0.00018  -0.00018   2.04967
   R14        2.28511   0.00252   0.00000   0.02303   0.02303   2.30814
   R15        2.46745  -0.00043   0.00000  -0.02606  -0.02606   2.44139
   R16        1.90409   0.00025   0.00000  -0.00022  -0.00022   1.90387
   R17        1.90601   0.00147   0.00000   0.00109   0.00109   1.90710
   R18        3.84751  -0.00813   0.00000   0.01522   0.01516   3.86268
   R19        3.80769  -0.00601   0.00000   0.01625   0.01631   3.82400
   R20        4.46180   0.00127   0.00000   0.13398   0.13398   4.59578
   R21        2.05642  -0.00017   0.00000  -0.00005  -0.00005   2.05637
   R22        2.04872   0.00022   0.00000  -0.00030  -0.00030   2.04842
   R23        2.05510   0.00014   0.00000   0.00008   0.00008   2.05517
   R24        2.88568   0.00016   0.00000  -0.00156  -0.00156   2.88413
   R25        2.05011  -0.00032   0.00000  -0.00043  -0.00043   2.04968
   R26        2.88702  -0.00011   0.00000  -0.00078  -0.00078   2.88624
   R27        2.91877  -0.00033   0.00000  -0.00801  -0.00801   2.91077
   R28        2.05560  -0.00008   0.00000  -0.00057  -0.00057   2.05504
   R29        2.04320  -0.00006   0.00000   0.00135   0.00135   2.04455
   R30        2.05094  -0.00022   0.00000  -0.00062  -0.00062   2.05032
   R31        2.47260  -0.00380   0.00000  -0.02674  -0.02674   2.44585
   R32        1.81456   0.00045   0.00000   0.00272   0.00272   1.81728
   R33        2.77857  -0.00296   0.00000   0.00093   0.00093   2.77950
   R34        2.87397  -0.00530   0.00000  -0.01043  -0.01043   2.86354
   R35        2.05605   0.00060   0.00000   0.00233   0.00233   2.05838
   R36        1.90773   0.00064   0.00000   0.00129   0.00129   1.90901
   R37        1.91949  -0.00630   0.00000  -0.01229  -0.01229   1.90720
   R38        2.28157   0.00476   0.00000   0.02091   0.02091   2.30248
   R39        1.81508   0.00013   0.00000   0.00246   0.00246   1.81754
    A1        1.95682   0.00842   0.00000   0.02512   0.02508   1.98190
    A2        1.93381   0.00562   0.00000   0.01204   0.01217   1.94598
    A3        1.89615  -0.00422   0.00000  -0.00287  -0.00322   1.89293
    A4        1.88412  -0.01773   0.00000  -0.05849  -0.05835   1.82577
    A5        1.87014   0.00361   0.00000   0.00305   0.00311   1.87326
    A6        1.92179   0.00436   0.00000   0.02139   0.02117   1.94296
    A7        1.97895  -0.00008   0.00000  -0.00502  -0.00501   1.97394
    A8        1.91450  -0.00012   0.00000  -0.00622  -0.00622   1.90828
    A9        1.85809   0.00011   0.00000   0.00392   0.00392   1.86201
   A10        1.91658   0.00018   0.00000   0.00495   0.00492   1.92150
   A11        1.89209  -0.00006   0.00000   0.00240   0.00239   1.89448
   A12        1.90141  -0.00003   0.00000   0.00018   0.00018   1.90159
   A13        1.96489  -0.00001   0.00000   0.00003   0.00003   1.96492
   A14        1.90135  -0.00015   0.00000   0.00061   0.00061   1.90196
   A15        1.94675   0.00003   0.00000  -0.00056  -0.00056   1.94618
   A16        1.87602   0.00007   0.00000   0.00034   0.00034   1.87636
   A17        1.88828   0.00002   0.00000   0.00017   0.00017   1.88844
   A18        1.88359   0.00005   0.00000  -0.00058  -0.00058   1.88302
   A19        1.97968   0.00010   0.00000  -0.00299  -0.00299   1.97670
   A20        1.93108  -0.00004   0.00000   0.00073   0.00073   1.93181
   A21        1.91280   0.00001   0.00000  -0.00079  -0.00079   1.91201
   A22        1.88247  -0.00004   0.00000   0.00087   0.00087   1.88334
   A23        1.86854  -0.00007   0.00000   0.00210   0.00209   1.87063
   A24        1.88601   0.00003   0.00000   0.00028   0.00028   1.88629
   A25        2.15009  -0.00944   0.00000  -0.03090  -0.03095   2.11914
   A26        1.98330   0.00539   0.00000   0.03947   0.03942   2.02272
   A27        2.14978   0.00405   0.00000  -0.00865  -0.00870   2.14108
   A28        1.91311   0.00954   0.00000   0.03851   0.04045   1.95356
   A29        1.91188   0.00663   0.00000   0.01015   0.00889   1.92077
   A30        2.02482  -0.02708   0.00000  -0.14704  -0.14652   1.87830
   A31        1.85454  -0.00433   0.00000   0.00326   0.00136   1.85591
   A32        1.87706   0.00670   0.00000   0.05017   0.04983   1.92689
   A33        1.87464   0.01006   0.00000   0.05682   0.05447   1.92911
   A34        1.63602   0.00651   0.00000   0.05151   0.05121   1.68723
   A35        1.59734   0.00458   0.00000   0.02471   0.02465   1.62199
   A36        1.88965   0.00008   0.00000   0.00176   0.00176   1.89140
   A37        1.97255   0.00021   0.00000  -0.00233  -0.00233   1.97022
   A38        1.87265  -0.00021   0.00000   0.00028   0.00028   1.87293
   A39        1.94020   0.00005   0.00000  -0.00014  -0.00014   1.94006
   A40        1.87884  -0.00009   0.00000   0.00047   0.00047   1.87931
   A41        1.90652  -0.00007   0.00000   0.00010   0.00010   1.90662
   A42        1.88770  -0.00003   0.00000   0.00149   0.00149   1.88919
   A43        1.90100   0.00011   0.00000  -0.00153  -0.00154   1.89946
   A44        1.88644  -0.00002   0.00000   0.00134   0.00134   1.88778
   A45        1.90255   0.00025   0.00000   0.00790   0.00789   1.91044
   A46        1.94375  -0.00001   0.00000  -0.00553  -0.00552   1.93822
   A47        1.94116  -0.00028   0.00000  -0.00359  -0.00358   1.93759
   A48        1.92324   0.00005   0.00000   0.00212   0.00212   1.92536
   A49        1.96685   0.00015   0.00000  -0.00121  -0.00121   1.96563
   A50        1.91436  -0.00041   0.00000  -0.00100  -0.00101   1.91336
   A51        1.89160  -0.00002   0.00000  -0.00029  -0.00029   1.89131
   A52        1.87950   0.00014   0.00000   0.00129   0.00129   1.88078
   A53        1.88586   0.00009   0.00000  -0.00083  -0.00083   1.88503
   A54        1.91420   0.00060   0.00000   0.01408   0.01408   1.92828
   A55        2.00370   0.00524   0.00000   0.01729   0.01734   2.02103
   A56        2.01287   0.01025   0.00000   0.02412   0.02427   2.03714
   A57        1.89125  -0.00320   0.00000   0.00153   0.00163   1.89288
   A58        1.85988  -0.01500   0.00000  -0.02583  -0.02615   1.83373
   A59        1.85795   0.00244   0.00000   0.00133   0.00092   1.85887
   A60        1.82408  -0.00052   0.00000  -0.02347  -0.02360   1.80048
   A61        2.01298  -0.01608   0.00000  -0.08882  -0.08790   1.92507
   A62        1.82018  -0.00015   0.00000  -0.01295  -0.01418   1.80600
   A63        1.90649   0.00985   0.00000   0.07868   0.07781   1.98430
   A64        1.92387   0.00734   0.00000   0.02812   0.02709   1.95096
   A65        1.92633   0.00320   0.00000   0.00310   0.00602   1.93235
   A66        1.86609  -0.00361   0.00000  -0.00320  -0.00491   1.86118
   A67        2.01470   0.00559   0.00000   0.02781   0.02778   2.04248
   A68        2.13291   0.00617   0.00000   0.00016   0.00013   2.13304
   A69        2.13523  -0.01178   0.00000  -0.02832  -0.02835   2.10688
   A70        1.92918  -0.00072   0.00000   0.00802   0.00802   1.93721
   A71        3.23336   0.01109   0.00000   0.07622   0.07586   3.30922
   A72        3.16071  -0.00241   0.00000  -0.05521  -0.05463   3.10608
    D1        0.79898   0.00657   0.00000   0.02599   0.02602   0.82500
    D2        2.94852   0.00666   0.00000   0.02420   0.02425   2.97277
    D3       -1.27992   0.00662   0.00000   0.02335   0.02339  -1.25653
    D4        2.90529  -0.00640   0.00000  -0.02315  -0.02313   2.88216
    D5       -1.22835  -0.00631   0.00000  -0.02495  -0.02490  -1.25325
    D6        0.82639  -0.00635   0.00000  -0.02579  -0.02576   0.80063
    D7       -1.26456  -0.00023   0.00000   0.00897   0.00889  -1.25567
    D8        0.88498  -0.00015   0.00000   0.00717   0.00712   0.89210
    D9        2.93972  -0.00019   0.00000   0.00633   0.00626   2.94598
   D10        1.66634   0.00202   0.00000   0.05679   0.05663   1.72298
   D11       -1.48087   0.00023   0.00000   0.03893   0.03884  -1.44203
   D12       -0.46849   0.00173   0.00000   0.06569   0.06590  -0.40258
   D13        2.66748  -0.00006   0.00000   0.04784   0.04812   2.71560
   D14       -2.53794   0.00403   0.00000   0.06977   0.06962  -2.46832
   D15        0.59803   0.00223   0.00000   0.05192   0.05183   0.64986
   D16        0.42929  -0.00234   0.00000   0.01485   0.01504   0.44433
   D17        2.45775   0.00168   0.00000   0.04658   0.04636   2.50411
   D18       -1.70017   0.00078   0.00000   0.02411   0.02431  -1.67586
   D19        2.57820  -0.00009   0.00000   0.01485   0.01511   2.59332
   D20       -1.67652   0.00393   0.00000   0.04658   0.04643  -1.63009
   D21        0.44875   0.00303   0.00000   0.02411   0.02438   0.47312
   D22       -1.66882  -0.00354   0.00000  -0.00330  -0.00334  -1.67215
   D23        0.35964   0.00048   0.00000   0.02844   0.02798   0.38763
   D24        2.48491  -0.00042   0.00000   0.00596   0.00593   2.49084
   D25       -1.12407  -0.00007   0.00000  -0.00412  -0.00412  -1.12819
   D26        3.07992  -0.00005   0.00000  -0.00496  -0.00496   3.07496
   D27        1.00252  -0.00003   0.00000  -0.00429  -0.00429   0.99823
   D28        3.01072   0.00002   0.00000   0.00384   0.00385   3.01456
   D29        0.93152   0.00003   0.00000   0.00300   0.00300   0.93452
   D30       -1.14588   0.00005   0.00000   0.00366   0.00367  -1.14220
   D31        0.93521  -0.00002   0.00000  -0.00067  -0.00068   0.93453
   D32       -1.14399   0.00000   0.00000  -0.00152  -0.00152  -1.14551
   D33        3.06180   0.00002   0.00000  -0.00085  -0.00085   3.06095
   D34        0.97815   0.00004   0.00000   0.00184   0.00184   0.97999
   D35       -1.13994   0.00005   0.00000   0.00228   0.00229  -1.13765
   D36        3.06520   0.00002   0.00000   0.00199   0.00200   3.06720
   D37       -3.11916  -0.00002   0.00000  -0.00542  -0.00542  -3.12458
   D38        1.04595  -0.00002   0.00000  -0.00497  -0.00497   1.04097
   D39       -1.03210  -0.00004   0.00000  -0.00526  -0.00527  -1.03737
   D40       -1.04939   0.00000   0.00000   0.00051   0.00050  -1.04889
   D41        3.11571   0.00000   0.00000   0.00095   0.00095   3.11666
   D42        1.03766  -0.00002   0.00000   0.00066   0.00066   1.03832
   D43        3.10734   0.00099   0.00000   0.01810   0.01819   3.12553
   D44       -0.03988  -0.00085   0.00000   0.00017   0.00008  -0.03980
   D45        1.52049   0.00132   0.00000   0.04346   0.04694   1.56743
   D46       -0.62796   0.00235   0.00000   0.05562   0.05864  -0.56931
   D47       -2.61777  -0.00078   0.00000  -0.00003  -0.00003  -2.61780
   D48       -2.57841   0.00398   0.00000   0.05819   0.05721  -2.52120
   D49        1.56993   0.00377   0.00000   0.09045   0.08921   1.65914
   D50       -0.43061   0.00105   0.00000   0.03896   0.03530  -0.39531
   D51        1.52757   0.00227   0.00000   0.04461   0.04569   1.57326
   D52       -0.60729   0.00206   0.00000   0.07688   0.07769  -0.52960
   D53       -2.60782  -0.00066   0.00000   0.02538   0.02378  -2.58404
   D54       -0.46481   0.00000   0.00000   0.00501   0.00568  -0.45913
   D55       -2.59966  -0.00021   0.00000   0.03727   0.03768  -2.56198
   D56        1.68299  -0.00293   0.00000  -0.01422  -0.01624   1.66675
   D57        2.14140   0.00068   0.00000   0.00366   0.00677   2.14817
   D58        0.02916   0.00096   0.00000   0.02933   0.02983   0.05899
   D59       -1.96072   0.00089   0.00000   0.00524   0.00809  -1.95262
   D60       -0.95024   0.00025   0.00000   0.00282   0.00282  -0.94741
   D61       -3.01473   0.00000   0.00000  -0.00061  -0.00062  -3.01535
   D62        1.12023   0.00020   0.00000   0.00215   0.00215   1.12238
   D63       -3.07931  -0.00004   0.00000   0.00231   0.00231  -3.07700
   D64        1.13939  -0.00029   0.00000  -0.00112  -0.00113   1.13825
   D65       -1.00885  -0.00009   0.00000   0.00164   0.00164  -1.00721
   D66        1.13306   0.00008   0.00000   0.00175   0.00176   1.13481
   D67       -0.93143  -0.00017   0.00000  -0.00168  -0.00169  -0.93312
   D68       -3.07967   0.00003   0.00000   0.00108   0.00108  -3.07858
   D69       -3.08971  -0.00004   0.00000  -0.00398  -0.00398  -3.09369
   D70        1.07821  -0.00015   0.00000  -0.00429  -0.00429   1.07392
   D71       -1.02350  -0.00008   0.00000  -0.00174  -0.00174  -1.02524
   D72       -1.03359   0.00013   0.00000   0.00144   0.00144  -1.03216
   D73        3.13433   0.00002   0.00000   0.00113   0.00113   3.13546
   D74        1.03262   0.00008   0.00000   0.00368   0.00368   1.03630
   D75        1.11618   0.00009   0.00000  -0.00249  -0.00250   1.11368
   D76       -0.99909  -0.00002   0.00000  -0.00280  -0.00280  -1.00189
   D77       -3.10080   0.00005   0.00000  -0.00025  -0.00025  -3.10105
   D78        1.43046  -0.00384   0.00000  -0.01500  -0.01486   1.41560
   D79       -0.74220   0.00367   0.00000  -0.01516  -0.01526  -0.75745
   D80       -2.77885   0.00031   0.00000  -0.00128  -0.00131  -2.78015
   D81       -0.64075  -0.00378   0.00000  -0.01442  -0.01428  -0.65503
   D82       -2.81341   0.00373   0.00000  -0.01458  -0.01467  -2.82809
   D83        1.43312   0.00036   0.00000  -0.00070  -0.00072   1.43240
   D84       -2.76674  -0.00389   0.00000  -0.01816  -0.01803  -2.78477
   D85        1.34379   0.00362   0.00000  -0.01832  -0.01843   1.32536
   D86       -0.69287   0.00026   0.00000  -0.00444  -0.00447  -0.69734
   D87       -3.10419   0.00058   0.00000   0.00756   0.00765  -3.09654
   D88        0.00990  -0.00043   0.00000  -0.00693  -0.00702   0.00288
   D89       -2.82580   0.00408   0.00000   0.09338   0.09395  -2.73185
   D90       -0.77081  -0.00146   0.00000   0.03806   0.03812  -0.73270
   D91        1.28665   0.00058   0.00000   0.05332   0.05298   1.33963
   D92       -0.57456   0.00922   0.00000   0.11711   0.11750  -0.45706
   D93        1.48042   0.00367   0.00000   0.06179   0.06167   1.54209
   D94       -2.74530   0.00571   0.00000   0.07705   0.07654  -2.66876
   D95        1.36495   0.00322   0.00000   0.08004   0.08050   1.44545
   D96       -2.86324  -0.00233   0.00000   0.02472   0.02467  -2.83858
   D97       -0.80578  -0.00029   0.00000   0.03998   0.03953  -0.76625
   D98       -0.49597   0.00055   0.00000   0.02278   0.02281  -0.47317
   D99        2.67317   0.00124   0.00000   0.03680   0.03677   2.70993
   D100      -2.74188  -0.00161   0.00000   0.00307   0.00337  -2.73851
   D101       0.42726  -0.00091   0.00000   0.01709   0.01733   0.44459
   D102       1.57832   0.00193   0.00000   0.02206   0.02183   1.60015
   D103      -1.53572   0.00262   0.00000   0.03608   0.03579  -1.49994
         Item               Value     Threshold  Converged?
 Maximum Force            0.027084     0.000450     NO 
 RMS     Force            0.004225     0.000300     NO 
 Maximum Displacement     0.974368     0.001800     NO 
 RMS     Displacement     0.199055     0.001200     NO 
 Predicted change in Energy=-1.366139D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 16:51:45 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.882081   -0.264836   -0.753912
      2          6           0       -3.802386   -0.611815    0.438600
      3          6           0       -4.765042    0.513880    0.798339
      4          1           0       -4.253518    1.402046    1.152011
      5          1           0       -5.420719    0.176489    1.593687
      6          1           0       -5.384867    0.793976   -0.048937
      7          6           0       -4.580525   -1.886227    0.122363
      8          1           0       -3.941729   -2.728142   -0.125106
      9          1           0       -5.258789   -1.724967   -0.711384
     10          1           0       -5.170738   -2.174711    0.985422
     11          6           0       -2.241189    1.097244   -0.644813
     12          8           0       -1.096698    1.231799   -0.239984
     13          7           0       -1.749833   -1.201288   -0.852083
     14          1           0       -1.963221   -2.094450   -0.437657
     15          1           0       -1.533574   -1.382375   -1.821056
     16         29           0       -0.152589   -0.341802    0.090361
     17          1           0        4.215864   -0.560129    1.235788
     18          1           0        3.464170    1.575647    2.220960
     19          1           0        3.944074    2.439310    0.763366
     20          6           0        4.148970    1.567730    1.380726
     21          6           0        4.069419    0.281963    0.562308
     22          1           0        5.086331    1.136128   -1.142076
     23          6           0        5.181717    0.275370   -0.484348
     24          1           0        5.176346   -0.619981   -1.091714
     25          8           0        3.278738   -2.046208   -0.910865
     26          6           0        2.686834    0.132285   -0.099974
     27          1           0        5.151502    1.675572    1.780417
     28          7           0        1.540047    0.582111    0.703722
     29          6           0        2.309497   -1.253293   -0.583691
     30          8           0        1.140027   -1.575996   -0.696633
     31          1           0        2.933772   -2.881145   -1.240517
     32          1           0        6.146168    0.340595    0.008364
     33         17           0       -0.608396   -1.246975    2.301117
     34          1           0       -3.153414   -0.796748    1.289930
     35          1           0       -3.478177   -0.269917   -1.660791
     36          8           0       -2.966737    2.094593   -1.029467
     37          1           0       -2.496887    2.926219   -0.916771
     38          1           0        2.676119    0.725350   -1.013551
     39          1           0        1.625567    0.299659    1.669861
     40          1           0        1.475829    1.589310    0.701711
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545781   0.000000
     3  C    2.561528   1.524240   0.000000
     4  H    2.879562   2.183600   1.084242   0.000000
     5  H    3.485782   2.138844   1.084584   1.749122   0.000000
     6  H    2.807492   2.172138   1.086514   1.758401   1.755218
     7  C    2.506288   1.526314   2.500301   3.461192   2.669367
     8  H    2.754293   2.194544   3.470058   4.334361   3.684908
     9  H    2.789720   2.163951   2.745084   3.776377   2.992509
    10  H    3.451211   2.148034   2.725456   3.696246   2.441438
    11  C    1.509274   2.555778   2.965272   2.714949   3.996009
    12  O    2.385713   3.343670   3.879468   3.454293   4.813854
    13  N    1.472604   2.495258   3.841507   4.130638   4.621197
    14  H    2.071668   2.519635   4.022596   4.471911   4.608451
    15  H    2.050893   3.293526   4.571587   4.897981   5.403742
    16  Cu   2.858119   3.676302   4.744275   4.581017   5.502891
    17  H    7.377460   8.057947   9.055469   8.694111   9.671320
    18  H    7.246526   7.795167   8.418500   7.793298   9.016229
    19  H    7.497395   8.332015   8.919485   8.272090   9.670013
    20  C    7.573021   8.298317   8.994964   8.407232   9.672634
    21  C    7.096109   7.923348   8.840656   8.418646   9.546601
    22  H    8.099935   9.195821  10.059918   9.621139  10.899698
    23  C    8.086366   9.074857  10.031958   9.642132  10.804613
    24  H    8.073319   9.108213  10.182786   9.901779  10.961001
    25  O    6.415108   7.349888   8.612655   8.537024   9.321680
    26  C    5.621223   6.553908   7.515520   7.165768   8.282684
    27  H    8.644447   9.338347  10.032540   9.429958  10.679606
    28  N    4.732571   5.480633   6.306168   5.868445   7.029142
    29  C    5.287580   6.229902   7.421726   7.289488   8.157297
    30  O    4.230812   5.161961   6.439904   6.432459   7.166600
    31  H    6.395780   7.303774   8.657648   8.702129   9.336989
    32  H    9.080577  10.003295  10.941142  10.516086  11.676175
    33  Cl   3.932867   3.751529   4.757800   4.650233   5.068054
    34  H    2.129282   1.086337   2.134655   2.462507   2.485987
    35  H    1.085259   2.151615   2.884039   3.362807   3.816330
    36  O    2.376974   3.190325   3.012214   2.625694   4.072111
    37  H    3.218343   4.007373   3.729010   3.112670   4.734154
    38  H    5.651678   6.772575   7.661497   7.291600   8.523950
    39  H    5.149001   5.639987   6.453319   6.003920   7.047774
    40  H    4.954601   5.724834   6.333590   5.750065   7.096060
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.803533   0.000000
     8  H    3.807067   1.085413   0.000000
     9  H    2.607644   1.086822   1.756340   0.000000
    10  H    3.151008   1.084641   1.746431   1.757604   0.000000
    11  C    3.213993   3.868095   4.218473   4.132218   4.684615
    12  O    4.314693   4.689396   4.877349   5.127152   5.450113
    13  N    4.223694   3.071075   2.768427   3.550607   4.003320
    14  H    4.494638   2.684634   2.100893   3.327494   3.509953
    15  H    4.765435   3.648925   3.238294   3.902047   4.661876
    16  Cu   5.355943   4.689658   4.483150   5.350628   5.416873
    17  H    9.780498   8.965194   8.549774   9.742555   9.527741
    18  H    9.168909   9.005876   8.881102   9.776641   9.494914
    19  H    9.507686   9.580707   9.469838  10.208270  10.218528
    20  C    9.671435   9.471926   9.283397  10.184532  10.050825
    21  C    9.487849   8.928389   8.585556   9.626293   9.570516
    22  H   10.533660  10.206936   9.872826  10.742107  10.986145
    23  C   10.588258  10.017084   9.611837  10.632829  10.739481
    24  H   10.706347   9.913319   9.408399  10.500366  10.667419
    25  O    9.157926   7.928504   7.295040   8.545897   8.660605
    26  C    8.098937   7.545749   7.219455   8.182673   8.260857
    27  H   10.730276  10.495137  10.281565  11.231514  11.045603
    28  N    6.968917   6.625109   6.457136   7.317739   7.260445
    29  C    7.980006   6.954964   6.439201   7.584045   7.698380
    30  O    6.972124   5.787202   5.241978   6.400567   6.558470
    31  H    9.172030   7.701426   6.967071   8.290645   8.434272
    32  H   11.540086  10.955988  10.545171  11.612822  11.634164
    33  Cl   5.701132   4.575306   4.380813   5.561456   4.838049
    34  H    3.049975   2.141687   2.520724   3.049500   2.461931
    35  H    2.713929   2.647124   2.935316   2.487795   3.673615
    36  O    2.915544   4.447242   5.002725   4.465839   5.210025
    37  H    3.693240   5.346119   5.889491   5.413300   6.065254
    38  H    8.118785   7.795480   7.517437   8.310122   8.601129
    39  H    7.234970   6.759321   6.586674   7.560674   7.265035
    40  H    6.947314   7.006742   6.976672   7.637824   7.643638
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.221413   0.000000
    13  N    2.359585   2.592520   0.000000
    14  H    3.210467   3.442945   1.007483   0.000000
    15  H    2.834216   3.086188   1.009193   1.614138   0.000000
    16  Cu   2.640755   1.864589   2.044041   2.574678   2.577485
    17  H    6.926548   5.797605   6.352939   6.582982   6.563263
    18  H    6.402550   5.193842   6.658888   7.070674   7.075679
    19  H    6.483948   5.279600   6.948684   7.542783   7.161644
    20  C    6.719992   5.500598   6.888307   7.353703   7.158619
    21  C    6.476542   5.313626   6.169621   6.560489   6.312208
    22  H    7.344476   6.249222   7.230543   7.786464   7.115266
    23  C    7.469990   6.355546   7.096628   7.527839   7.044859
    24  H    7.626821   6.595879   6.954660   7.319513   6.792364
    25  O    6.357804   5.508162   5.099400   5.263496   4.942415
    26  C    5.051079   3.942543   4.693410   5.166758   4.802932
    27  H    7.801800   6.581714   7.926841   8.351778   8.186079
    28  N    4.047425   2.874909   4.052697   4.554077   4.436311
    29  C    5.122256   4.230364   4.068525   4.357177   4.039421
    30  O    4.310629   3.618726   2.918195   3.156899   2.906881
    31  H    6.554592   5.844833   4.990888   5.024342   4.747686
    32  H    8.446710   7.301714   8.091020   8.478830   8.080460
    33  Cl   4.103643   3.583288   3.353749   3.170907   4.226890
    34  H    2.857025   3.268902   2.592665   2.466810   3.555992
    35  H    2.105109   3.153615   2.123354   2.668346   2.246047
    36  O    1.291930   2.205616   3.517833   4.348031   3.843160
    37  H    1.866679   2.299919   4.195067   5.071634   4.506627
    38  H    4.945117   3.884462   4.829809   5.459523   4.776618
    39  H    4.576643   3.453566   4.472848   4.801332   4.999591
    40  H    3.983902   2.762698   4.539450   5.166751   4.924609
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.521399   0.000000
    18  H    4.614868   2.469240   0.000000
    19  H    4.997016   3.048554   1.760909   0.000000
    20  C    4.880037   2.133838   1.083977   1.087551   0.000000
    21  C    4.293852   1.088183   2.188852   2.170317   1.526215
    22  H    5.581170   3.047825   3.759601   2.575605   2.725704
    23  C    5.400556   2.142382   3.458234   2.787684   2.493043
    24  H    5.465550   2.518605   4.327371   3.784055   3.457534
    25  O    3.959982   2.773942   4.791716   4.833796   4.366834
    26  C    2.885014   2.145141   2.841528   2.765569   2.528006
    27  H    5.921104   2.484029   1.746755   1.753730   1.084645
    28  N    2.023572   2.957669   2.644121   3.038436   2.869888
    29  C    2.710540   2.724925   4.147559   4.256961   3.898816
    30  O    1.952805   3.771871   4.883323   5.110475   4.822050
    31  H    4.212496   3.628079   5.667993   5.774383   5.304725
    32  H    6.336144   2.458444   3.689722   3.134302   2.716255
    33  Cl   2.431982   4.988002   4.955746   6.056266   5.603767
    34  H    3.263571   7.373275   7.091368   7.818164   7.676185
    35  H    3.759154   8.226339   8.165187   8.264760   8.414341
    36  O    3.887090   7.985529   7.224344   7.147894   7.531261
    37  H    4.146084   7.864423   6.870488   6.674273   7.161801
    38  H    3.218544   3.013768   3.436000   2.775392   2.934528
    39  H    2.463357   2.763565   2.304847   3.282577   2.838866
    40  H    2.598978   3.523225   2.502360   2.611233   2.758117
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160702   0.000000
    23  C    1.527331   1.087478   0.000000
    24  H    2.185081   1.759135   1.081931   0.000000
    25  O    2.866320   3.667166   3.031991   2.380703   0.000000
    26  C    1.540312   2.802011   2.528371   2.783366   2.398693
    27  H    2.144024   2.972577   2.662825   3.676862   4.960029
    28  N    2.551041   4.036092   3.842832   4.229809   3.540904
    29  C    2.601471   3.705662   3.255200   2.979597   1.294289
    30  O    3.690296   4.809091   4.450604   4.166765   2.200246
    31  H    3.813807   4.558693   3.948245   3.188126   0.961661
    32  H    2.150158   1.754890   1.084982   1.753120   3.842390
    33  Cl   5.219488   7.068569   6.603162   6.735552   5.105429
    34  H    7.339099   8.805911   8.589058   8.665355   6.912108
    35  H    7.887518   8.694643   8.756433   8.680274   7.026628
    36  O    7.438203   8.110687   8.366841   8.583856   7.494415
    37  H    7.231606   7.794895   8.134798   8.454859   7.621214
    38  H    2.149699   2.448342   2.600107   2.840275   2.838173
    39  H    2.683170   4.536911   4.157813   4.591303   3.859561
    40  H    2.907799   4.079295   4.106918   4.668101   4.366677
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.462975   0.000000
    28  N    1.470847   3.923970   0.000000
    29  C    1.515319   4.716381   2.370273   0.000000
    30  O    2.380512   5.727164   2.603543   1.218423   0.000000
    31  H    3.231498   5.899834   4.209119   1.863073   2.284020
    32  H    3.467293   2.431398   4.664569   4.196552   5.406643
    33  Cl   4.304200   6.479879   3.242381   4.103201   3.485935
    34  H    6.074820   8.678974   4.926811   5.793297   4.794507
    35  H    6.372227   9.492007   5.612437   5.968613   4.895227
    36  O    6.056193   8.600979   5.059906   6.264639   5.518108
    37  H    5.945097   8.205900   4.941424   6.378133   5.791851
    38  H    1.089248   3.851844   2.064026   2.057721   2.784997
    39  H    2.070415   3.786500   1.010207   2.820978   3.058451
    40  H    2.057219   3.831660   1.009246   3.229188   3.476678
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.717923   0.000000
    33  Cl   5.268836   7.307614   0.000000
    34  H    6.913878   9.456119   2.775306   0.000000
    35  H    6.936010   9.787074   4.988687   3.014926   0.000000
    36  O    7.721303   9.338021   5.274528   3.711375   2.500210
    37  H    7.957534   9.068832   5.597924   4.377333   3.425169
    38  H    3.622803   3.637800   5.066076   6.450292   6.267761
    39  H    4.505465   4.816439   2.789472   4.917837   6.120936
    40  H    5.087516   4.883860   3.866084   5.241104   5.794853
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961801   0.000000
    38  H    5.806626   5.622560   0.000000
    39  H    5.621158   5.530290   2.913000   0.000000
    40  H    4.794651   4.493248   2.264784   1.619548   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.37D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.812435    0.063836   -0.885567
      2          6           0       -3.735762   -0.312482    0.295657
      3          6           0       -4.669757    0.819081    0.708605
      4          1           0       -4.135699    1.678774    1.097567
      5          1           0       -5.329967    0.463243    1.492075
      6          1           0       -5.286259    1.150130   -0.122566
      7          6           0       -4.545420   -1.553259   -0.071168
      8          1           0       -3.927946   -2.398575   -0.358028
      9          1           0       -5.223125   -1.340103   -0.893641
     10          1           0       -5.138735   -1.864726    0.781717
     11          6           0       -2.138758    1.404376   -0.721190
     12          8           0       -0.989698    1.494180   -0.316907
     13          7           0       -1.703287   -0.894034   -1.029919
     14          1           0       -1.936199   -1.798974   -0.653278
     15          1           0       -1.495469   -1.038138   -2.006912
     16         29           0       -0.082049   -0.114135   -0.059635
     17          1           0        4.284702   -0.485106    1.052530
     18          1           0        3.588339    1.623286    2.132768
     19          1           0        4.082620    2.537541    0.711281
     20          6           0        4.269232    1.635486    1.289416
     21          6           0        4.155584    0.388540    0.416753
     22          1           0        5.185456    1.291265   -1.254499
     23          6           0        5.263018    0.400867   -0.634997
     24          1           0        5.233732   -0.467017   -1.280362
     25          8           0        3.303391   -1.854412   -1.151280
     26          6           0        2.767061    0.300395   -0.244151
     27          1           0        5.275717    1.702192    1.688153
     28          7           0        1.634713    0.742080    0.584157
     29          6           0        2.354733   -1.053660   -0.785180
     30          8           0        1.177430   -1.343409   -0.905832
     31          1           0        2.937215   -2.665921   -1.514819
     32          1           0        6.230805    0.421887   -0.144965
     33         17           0       -0.550078   -1.102976    2.112388
     34          1           0       -3.087833   -0.549349    1.134829
     35          1           0       -3.412273    0.112069   -1.788703
     36          8           0       -2.841894    2.434313   -1.058702
     37          1           0       -2.351857    3.248936   -0.912709
     38          1           0        2.766683    0.932480   -1.131242
     39          1           0        1.717508    0.416187    1.536761
     40          1           0        1.594550    1.749662    0.625904
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6601154      0.1765386      0.1690148
 Leave Link  202 at Fri Jul 23 16:51:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2184.2163489535 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2765
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     213
 GePol: Fraction of low-weight points (<1% of avg)   =       7.70%
 GePol: Cavity surface area                          =    365.531 Ang**2
 GePol: Cavity volume                                =    397.251 Ang**3
 Leave Link  301 at Fri Jul 23 16:51:46 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.83D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 23 16:51:48 2021, MaxMem=  4294967296 cpu:        29.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 16:51:48 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999644   -0.015200   -0.000243    0.021913 Ang=  -3.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74955629578    
 Leave Link  401 at Fri Jul 23 16:51:53 2021, MaxMem=  4294967296 cpu:        85.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22935675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for    473.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.41D-15 for   2081   1114.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2749.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.50D-11 for   1695   1657.
 E= -2904.98920359904    
 DIIS: error= 6.20D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.98920359904     IErMin= 1 ErrMin= 6.20D-03
 ErrMax= 6.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-01 BMatP= 3.04D-01
 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.20D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.463 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 GapD=    0.462 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.08D-03 MaxDP=6.13D-01              OVMax= 7.26D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.04D-03    CP:  9.75D-01
 E= -2905.07972013281     Delta-E=       -0.090516533765 Rises=F Damp=F
 DIIS: error= 3.14D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.07972013281     IErMin= 2 ErrMin= 3.14D-03
 ErrMax= 3.14D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-02 BMatP= 3.04D-01
 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.14D-02
 Coeff-Com:  0.880D-01 0.912D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.853D-01 0.915D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=6.43D-04 MaxDP=6.04D-02 DE=-9.05D-02 OVMax= 2.86D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.79D-04    CP:  9.77D-01  1.05D+00
 E= -2905.08129542624     Delta-E=       -0.001575293431 Rises=F Damp=F
 DIIS: error= 4.32D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.08129542624     IErMin= 2 ErrMin= 3.14D-03
 ErrMax= 4.32D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-02 BMatP= 3.98D-02
 IDIUse=3 WtCom= 1.32D-01 WtEn= 8.68D-01
 Coeff-Com: -0.583D-01 0.586D+00 0.472D+00
 Coeff-En:   0.000D+00 0.408D+00 0.592D+00
 Coeff:     -0.771D-02 0.431D+00 0.576D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.312 Goal=   None    Shift=    0.000
 RMSDP=4.05D-04 MaxDP=5.16D-02 DE=-1.58D-03 OVMax= 2.09D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.42D-04    CP:  9.77D-01  1.05D+00  6.36D-01
 E= -2905.08613611806     Delta-E=       -0.004840691819 Rises=F Damp=F
 DIIS: error= 2.20D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.08613611806     IErMin= 4 ErrMin= 2.20D-03
 ErrMax= 2.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-02 BMatP= 3.98D-02
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02
 Coeff-Com: -0.220D-01 0.886D-01 0.344D+00 0.590D+00
 Coeff-En:   0.000D+00 0.000D+00 0.101D+00 0.899D+00
 Coeff:     -0.215D-01 0.867D-01 0.338D+00 0.596D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.97D-04 MaxDP=3.81D-02 DE=-4.84D-03 OVMax= 1.63D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.16D-04    CP:  9.79D-01  1.06D+00  8.37D-01  7.53D-01
 E= -2905.08768225543     Delta-E=       -0.001546137369 Rises=F Damp=F
 DIIS: error= 7.57D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.08768225543     IErMin= 5 ErrMin= 7.57D-04
 ErrMax= 7.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-04 BMatP= 1.39D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.57D-03
 Coeff-Com: -0.254D-02-0.458D-01 0.102D+00 0.324D+00 0.623D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.252D-02-0.454D-01 0.101D+00 0.321D+00 0.626D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.35D-05 MaxDP=4.49D-03 DE=-1.55D-03 OVMax= 1.22D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.45D-05    CP:  9.79D-01  1.06D+00  8.71D-01  8.00D-01  1.12D+00
 E= -2905.08826553159     Delta-E=       -0.000583276166 Rises=F Damp=F
 DIIS: error= 7.29D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.08826553159     IErMin= 6 ErrMin= 7.29D-04
 ErrMax= 7.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-04 BMatP= 7.47D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03
 Coeff-Com:  0.621D-02-0.240D-01-0.101D+00-0.176D+00 0.622D-01 0.123D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.616D-02-0.238D-01-0.100D+00-0.175D+00 0.617D-01 0.123D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.39D-05 MaxDP=1.53D-02 DE=-5.83D-04 OVMax= 1.98D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.80D-05    CP:  9.79D-01  1.06D+00  8.97D-01  8.93D-01  1.44D+00
                    CP:  1.84D+00
 E= -2905.08915552540     Delta-E=       -0.000889993809 Rises=F Damp=F
 DIIS: error= 6.41D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.08915552540     IErMin= 7 ErrMin= 6.41D-04
 ErrMax= 6.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 3.97D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.41D-03
 Coeff-Com:  0.219D-02 0.788D-01-0.134D+00-0.481D+00-0.728D+00 0.102D+00
 Coeff-Com:  0.216D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.217D-02 0.783D-01-0.133D+00-0.478D+00-0.724D+00 0.102D+00
 Coeff:      0.215D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.72D-04 MaxDP=1.88D-02 DE=-8.90D-04 OVMax= 4.62D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.10D-05    CP:  9.79D-01  1.06D+00  9.60D-01  1.00D+00  2.21D+00
                    CP:  3.00D+00  2.61D+00
 E= -2905.09077481240     Delta-E=       -0.001619287001 Rises=F Damp=F
 DIIS: error= 4.18D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09077481240     IErMin= 8 ErrMin= 4.18D-04
 ErrMax= 4.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 3.02D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03
 Coeff-Com: -0.425D-02 0.652D-01 0.138D-01-0.109D+00-0.336D+00-0.887D+00
 Coeff-Com:  0.111D+01 0.115D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.423D-02 0.650D-01 0.137D-01-0.108D+00-0.335D+00-0.884D+00
 Coeff:      0.110D+01 0.115D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=1.28D-04 MaxDP=1.18D-02 DE=-1.62D-03 OVMax= 3.33D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.11D-05    CP:  9.78D-01  1.06D+00  9.93D-01  1.01D+00  2.82D+00
                    CP:  3.00D+00  3.00D+00  2.02D+00
 E= -2905.09148724848     Delta-E=       -0.000712436072 Rises=F Damp=F
 DIIS: error= 2.14D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09148724848     IErMin= 9 ErrMin= 2.14D-04
 ErrMax= 2.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-05 BMatP= 1.54D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03
 Coeff-Com: -0.105D-02 0.363D-02 0.104D-01 0.406D-01 0.125D-01-0.346D-01
 Coeff-Com: -0.142D+00 0.105D+00 0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.105D-02 0.362D-02 0.104D-01 0.405D-01 0.125D-01-0.345D-01
 Coeff:     -0.142D+00 0.105D+00 0.101D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.79D-05 MaxDP=8.07D-03 DE=-7.12D-04 OVMax= 5.72D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.80D-05    CP:  9.78D-01  1.06D+00  9.91D-01  1.03D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  2.22D+00  1.23D+00
 E= -2905.09158534338     Delta-E=       -0.000098094902 Rises=F Damp=F
 DIIS: error= 1.77D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09158534338     IErMin=10 ErrMin= 1.77D-04
 ErrMax= 1.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 7.73D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03
 Coeff-Com:  0.379D-03-0.109D-01-0.430D-03 0.473D-01-0.150D-01 0.668D-01
 Coeff-Com: -0.199D+00-0.387D+00 0.662D-01 0.143D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.378D-03-0.109D-01-0.430D-03 0.472D-01-0.150D-01 0.667D-01
 Coeff:     -0.198D+00-0.386D+00 0.661D-01 0.143D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=8.33D-05 MaxDP=8.28D-03 DE=-9.81D-05 OVMax= 2.23D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.80D-05    CP:  9.78D-01  1.06D+00  9.98D-01  1.10D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.90D+00  1.43D+00
 E= -2905.09175189039     Delta-E=       -0.000166547015 Rises=F Damp=F
 DIIS: error= 8.51D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09175189039     IErMin=11 ErrMin= 8.51D-05
 ErrMax= 8.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 3.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-03 0.221D-02-0.929D-02-0.350D-01-0.467D-01-0.273D-01
 Coeff-Com:  0.157D+00-0.138D+00-0.479D+00 0.699D+00 0.876D+00
 Coeff:      0.374D-03 0.221D-02-0.929D-02-0.350D-01-0.467D-01-0.273D-01
 Coeff:      0.157D+00-0.138D+00-0.479D+00 0.699D+00 0.876D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.14D-05 MaxDP=3.82D-03 DE=-1.67D-04 OVMax= 5.17D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.26D-05    CP:  9.77D-01  1.06D+00  1.00D+00  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00  1.74D+00
                    CP:  1.18D+00
 E= -2905.09176575469     Delta-E=       -0.000013864300 Rises=F Damp=F
 DIIS: error= 4.47D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09176575469     IErMin=12 ErrMin= 4.47D-05
 ErrMax= 4.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 1.52D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-03 0.482D-02-0.765D-02-0.356D-01-0.370D-01 0.346D-02
 Coeff-Com:  0.148D+00 0.129D-01-0.303D+00 0.621D-01 0.164D+00 0.988D+00
 Coeff:      0.162D-03 0.482D-02-0.765D-02-0.356D-01-0.370D-01 0.346D-02
 Coeff:      0.148D+00 0.129D-01-0.303D+00 0.621D-01 0.164D+00 0.988D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.70D-06 MaxDP=1.01D-03 DE=-1.39D-05 OVMax= 1.12D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.19D-06    CP:  9.77D-01  1.06D+00  1.00D+00  1.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.13D+00  1.96D+00
                    CP:  1.31D+00  1.03D+00
 E= -2905.09176758657     Delta-E=       -0.000001831877 Rises=F Damp=F
 DIIS: error= 1.39D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09176758657     IErMin=13 ErrMin= 1.39D-05
 ErrMax= 1.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-07 BMatP= 2.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-03 0.291D-02-0.638D-03-0.723D-02-0.183D-01-0.172D-01
 Coeff-Com:  0.532D-01 0.513D-01-0.620D-01-0.818D-01-0.573D-01 0.378D+00
 Coeff-Com:  0.759D+00
 Coeff:     -0.109D-03 0.291D-02-0.638D-03-0.723D-02-0.183D-01-0.172D-01
 Coeff:      0.532D-01 0.513D-01-0.620D-01-0.818D-01-0.573D-01 0.378D+00
 Coeff:      0.759D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.62D-06 MaxDP=5.14D-04 DE=-1.83D-06 OVMax= 6.78D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.87D-06    CP:  9.77D-01  1.06D+00  1.00D+00  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.97D+00
                    CP:  1.37D+00  1.13D+00  1.15D+00
 E= -2905.09176793919     Delta-E=       -0.000000352623 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09176793919     IErMin=14 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 5.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.952D-04 0.324D-03 0.145D-02 0.484D-02-0.740D-03-0.969D-02
 Coeff-Com: -0.728D-02 0.199D-01 0.346D-01-0.468D-01-0.465D-01-0.501D-01
 Coeff-Com:  0.292D+00 0.808D+00
 Coeff:     -0.952D-04 0.324D-03 0.145D-02 0.484D-02-0.740D-03-0.969D-02
 Coeff:     -0.728D-02 0.199D-01 0.346D-01-0.468D-01-0.465D-01-0.501D-01
 Coeff:      0.292D+00 0.808D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=2.31D-04 DE=-3.53D-07 OVMax= 2.71D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.08D-07    CP:  9.77D-01  1.06D+00  1.00D+00  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.98D+00
                    CP:  1.40D+00  1.16D+00  1.22D+00  1.20D+00
 E= -2905.09176810880     Delta-E=       -0.000000169603 Rises=F Damp=F
 DIIS: error= 9.23D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09176810880     IErMin=15 ErrMin= 9.23D-06
 ErrMax= 9.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-08 BMatP= 1.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.716D-04-0.177D-02 0.259D-03 0.370D-02 0.128D-01 0.144D-01
 Coeff-Com: -0.322D-01-0.304D-01 0.384D-01 0.296D-01 0.181D-01-0.195D+00
 Coeff-Com: -0.414D+00 0.775D-01 0.148D+01
 Coeff:      0.716D-04-0.177D-02 0.259D-03 0.370D-02 0.128D-01 0.144D-01
 Coeff:     -0.322D-01-0.304D-01 0.384D-01 0.296D-01 0.181D-01-0.195D+00
 Coeff:     -0.414D+00 0.775D-01 0.148D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=1.58D-04 DE=-1.70D-07 OVMax= 3.64D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  9.77D-01  1.06D+00  1.00D+00  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.99D+00
                    CP:  1.42D+00  1.17D+00  1.36D+00  1.30D+00  1.71D+00
 E= -2905.09176834868     Delta-E=       -0.000000239888 Rises=F Damp=F
 DIIS: error= 7.21D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09176834868     IErMin=16 ErrMin= 7.21D-06
 ErrMax= 7.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 8.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.619D-04-0.328D-03-0.815D-03-0.287D-02 0.264D-02 0.794D-02
 Coeff-Com: -0.401D-03-0.152D-01-0.148D-01 0.266D-01 0.315D-01 0.826D-01
 Coeff-Com: -0.227D+00-0.627D+00 0.112D-01 0.173D+01
 Coeff:      0.619D-04-0.328D-03-0.815D-03-0.287D-02 0.264D-02 0.794D-02
 Coeff:     -0.401D-03-0.152D-01-0.148D-01 0.266D-01 0.315D-01 0.826D-01
 Coeff:     -0.227D+00-0.627D+00 0.112D-01 0.173D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.93D-06 MaxDP=2.92D-04 DE=-2.40D-07 OVMax= 4.66D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.31D-07    CP:  9.77D-01  1.06D+00  1.00D+00  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.17D+00  2.00D+00
                    CP:  1.46D+00  1.17D+00  1.39D+00  1.63D+00  2.91D+00
                    CP:  1.76D+00
 E= -2905.09176856331     Delta-E=       -0.000000214623 Rises=F Damp=F
 DIIS: error= 4.25D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09176856331     IErMin=17 ErrMin= 4.25D-06
 ErrMax= 4.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 5.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.323D-04 0.118D-02-0.470D-03-0.342D-02-0.793D-02-0.512D-02
 Coeff-Com:  0.196D-01 0.168D-01-0.281D-01-0.192D-01-0.123D-01 0.200D+00
 Coeff-Com:  0.248D+00-0.296D+00-0.117D+01 0.516D+00 0.154D+01
 Coeff:     -0.323D-04 0.118D-02-0.470D-03-0.342D-02-0.793D-02-0.512D-02
 Coeff:      0.196D-01 0.168D-01-0.281D-01-0.192D-01-0.123D-01 0.200D+00
 Coeff:      0.248D+00-0.296D+00-0.117D+01 0.516D+00 0.154D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=2.93D-04 DE=-2.15D-07 OVMax= 5.20D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.92D-07    CP:  9.77D-01  1.06D+00  1.00D+00  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.17D+00  2.01D+00
                    CP:  1.50D+00  1.18D+00  1.40D+00  1.70D+00  3.00D+00
                    CP:  2.90D+00  1.96D+00
 E= -2905.09176867546     Delta-E=       -0.000000112153 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09176867546     IErMin=18 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-09 BMatP= 2.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-04 0.435D-03-0.741D-04-0.705D-03-0.308D-02-0.223D-02
 Coeff-Com:  0.601D-02 0.757D-02-0.635D-02-0.101D-01-0.119D-01 0.355D-01
 Coeff-Com:  0.126D+00 0.416D-01-0.357D+00-0.192D+00 0.469D+00 0.897D+00
 Coeff:     -0.189D-04 0.435D-03-0.741D-04-0.705D-03-0.308D-02-0.223D-02
 Coeff:      0.601D-02 0.757D-02-0.635D-02-0.101D-01-0.119D-01 0.355D-01
 Coeff:      0.126D+00 0.416D-01-0.357D+00-0.192D+00 0.469D+00 0.897D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.03D-07 MaxDP=1.31D-04 DE=-1.12D-07 OVMax= 1.23D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.89D-07    CP:  9.77D-01  1.06D+00  1.00D+00  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.18D+00  2.02D+00
                    CP:  1.50D+00  1.19D+00  1.40D+00  1.63D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  1.26D+00
 E= -2905.09176868321     Delta-E=       -0.000000007753 Rises=F Damp=F
 DIIS: error= 4.72D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09176868321     IErMin=19 ErrMin= 4.72D-07
 ErrMax= 4.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-10 BMatP= 4.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.449D-05-0.173D-03 0.628D-04 0.520D-03 0.117D-02 0.122D-02
 Coeff-Com: -0.326D-02-0.225D-02 0.455D-02 0.161D-02-0.159D-02-0.393D-01
 Coeff-Com: -0.246D-01 0.798D-01 0.191D+00-0.174D+00-0.247D+00 0.248D+00
 Coeff-Com:  0.964D+00
 Coeff:      0.449D-05-0.173D-03 0.628D-04 0.520D-03 0.117D-02 0.122D-02
 Coeff:     -0.326D-02-0.225D-02 0.455D-02 0.161D-02-0.159D-02-0.393D-01
 Coeff:     -0.246D-01 0.798D-01 0.191D+00-0.174D+00-0.247D+00 0.248D+00
 Coeff:      0.964D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.68D-07 MaxDP=6.60D-05 DE=-7.75D-09 OVMax= 3.25D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  9.77D-01  1.06D+00  1.00D+00  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.18D+00  2.02D+00
                    CP:  1.51D+00  1.19D+00  1.41D+00  1.65D+00  3.00D+00
                    CP:  3.00D+00  2.32D+00  1.35D+00  1.12D+00
 E= -2905.09176868403     Delta-E=       -0.000000000814 Rises=F Damp=F
 DIIS: error= 3.35D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09176868403     IErMin=20 ErrMin= 3.35D-07
 ErrMax= 3.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 8.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-05-0.622D-04 0.464D-04 0.191D-03 0.465D-03-0.545D-04
 Coeff-Com: -0.106D-02-0.995D-03 0.143D-02 0.200D-02 0.221D-02-0.988D-02
 Coeff-Com: -0.171D-01 0.115D-01 0.672D-01-0.184D-01-0.881D-01-0.556D-01
 Coeff-Com:  0.196D+00 0.910D+00
 Coeff:      0.112D-05-0.622D-04 0.464D-04 0.191D-03 0.465D-03-0.545D-04
 Coeff:     -0.106D-02-0.995D-03 0.143D-02 0.200D-02 0.221D-02-0.988D-02
 Coeff:     -0.171D-01 0.115D-01 0.672D-01-0.184D-01-0.881D-01-0.556D-01
 Coeff:      0.196D+00 0.910D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=3.12D-05 DE=-8.14D-10 OVMax= 1.48D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09176868419     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 3.48D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09176868419     IErMin=19 ErrMin= 3.35D-07
 ErrMax= 3.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-11 BMatP= 2.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-04-0.251D-04-0.120D-03-0.156D-03 0.456D-04 0.471D-03
 Coeff-Com:  0.220D-03-0.714D-03-0.502D-03-0.237D-03 0.860D-02 0.445D-02
 Coeff-Com: -0.210D-01-0.401D-01 0.476D-01 0.556D-01-0.803D-01-0.272D+00
 Coeff-Com:  0.823D-01 0.122D+01
 Coeff:      0.237D-04-0.251D-04-0.120D-03-0.156D-03 0.456D-04 0.471D-03
 Coeff:      0.220D-03-0.714D-03-0.502D-03-0.237D-03 0.860D-02 0.445D-02
 Coeff:     -0.210D-01-0.401D-01 0.476D-01 0.556D-01-0.803D-01-0.272D+00
 Coeff:      0.823D-01 0.122D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.21D-08 MaxDP=1.76D-05 DE=-1.61D-10 OVMax= 7.17D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.62D-08    CP:  1.00D+00
 E= -2905.09176868434     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 2.83D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09176868434     IErMin=20 ErrMin= 2.83D-07
 ErrMax= 2.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 7.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-05 0.888D-05-0.376D-04 0.624D-05 0.605D-04 0.360D-04
 Coeff-Com: -0.189D-03 0.430D-04 0.660D-04 0.294D-03 0.665D-03-0.118D-02
 Coeff-Com: -0.586D-02 0.830D-03 0.107D-01 0.181D-01-0.155D-01-0.261D+00
 Coeff-Com: -0.117D+00 0.137D+01
 Coeff:     -0.379D-05 0.888D-05-0.376D-04 0.624D-05 0.605D-04 0.360D-04
 Coeff:     -0.189D-03 0.430D-04 0.660D-04 0.294D-03 0.665D-03-0.118D-02
 Coeff:     -0.586D-02 0.830D-03 0.107D-01 0.181D-01-0.155D-01-0.261D+00
 Coeff:     -0.117D+00 0.137D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.52D-08 MaxDP=6.82D-06 DE=-1.46D-10 OVMax= 6.82D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.07D-08    CP:  1.00D+00  1.25D+00
 E= -2905.09176868446     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 2.24D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09176868446     IErMin=20 ErrMin= 2.24D-07
 ErrMax= 2.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 3.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.744D-05 0.258D-05 0.621D-05-0.491D-05 0.318D-04 0.299D-04
 Coeff-Com: -0.109D-03-0.126D-03-0.342D-02-0.763D-03 0.120D-01 0.191D-01
 Coeff-Com: -0.327D-01-0.268D-01 0.727D-01 0.188D+00-0.243D+00-0.929D+00
 Coeff-Com:  0.454D+00 0.149D+01
 Coeff:      0.744D-05 0.258D-05 0.621D-05-0.491D-05 0.318D-04 0.299D-04
 Coeff:     -0.109D-03-0.126D-03-0.342D-02-0.763D-03 0.120D-01 0.191D-01
 Coeff:     -0.327D-01-0.268D-01 0.727D-01 0.188D+00-0.243D+00-0.929D+00
 Coeff:      0.454D+00 0.149D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.16D-08 MaxDP=6.16D-06 DE=-1.20D-10 OVMax= 1.08D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  1.45D+00  2.05D+00
 E= -2905.09176868455     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09176868455     IErMin=20 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-12 BMatP= 2.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-04-0.396D-04-0.744D-04-0.263D-04 0.200D-03 0.127D-03
 Coeff-Com:  0.541D-04-0.110D-02 0.346D-03 0.408D-02 0.410D-02-0.827D-02
 Coeff-Com: -0.728D-02 0.130D-02 0.363D-01 0.123D+00-0.810D-01-0.743D+00
 Coeff-Com:  0.190D+00 0.148D+01
 Coeff:      0.124D-04-0.396D-04-0.744D-04-0.263D-04 0.200D-03 0.127D-03
 Coeff:      0.541D-04-0.110D-02 0.346D-03 0.408D-02 0.410D-02-0.827D-02
 Coeff:     -0.728D-02 0.130D-02 0.363D-01 0.123D+00-0.810D-01-0.743D+00
 Coeff:      0.190D+00 0.148D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=3.24D-06 DE=-9.82D-11 OVMax= 8.47D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.52D-08    CP:  1.00D+00  1.49D+00  3.00D+00  1.62D+00
 E= -2905.09176868445     Delta-E=        0.000000000105 Rises=F Damp=F
 DIIS: error= 5.67D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09176868455     IErMin=20 ErrMin= 5.67D-08
 ErrMax= 5.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-12 BMatP= 8.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-04-0.297D-04-0.567D-04 0.311D-04 0.117D-03-0.932D-04
 Coeff-Com:  0.600D-03 0.924D-03-0.330D-02-0.673D-02 0.111D-01 0.844D-02
 Coeff-Com: -0.280D-01-0.667D-01 0.137D+00 0.304D+00-0.244D+00-0.640D+00
 Coeff-Com:  0.350D+00 0.118D+01
 Coeff:      0.236D-04-0.297D-04-0.567D-04 0.311D-04 0.117D-03-0.932D-04
 Coeff:      0.600D-03 0.924D-03-0.330D-02-0.673D-02 0.111D-01 0.844D-02
 Coeff:     -0.280D-01-0.667D-01 0.137D+00 0.304D+00-0.244D+00-0.640D+00
 Coeff:      0.350D+00 0.118D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=2.00D-06 DE= 1.05D-10 OVMax= 4.42D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.59D+00  3.00D+00  1.97D+00  1.15D+00
 E= -2905.09176868447     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09176868455     IErMin=20 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-13 BMatP= 4.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-05-0.960D-05-0.825D-05 0.433D-04-0.653D-05 0.216D-03
 Coeff-Com:  0.122D-03-0.165D-02-0.244D-02 0.512D-02 0.337D-02-0.109D-01
 Coeff-Com: -0.278D-01 0.395D-01 0.109D+00 0.104D-01-0.249D+00-0.721D-01
 Coeff-Com:  0.373D+00 0.823D+00
 Coeff:      0.212D-05-0.960D-05-0.825D-05 0.433D-04-0.653D-05 0.216D-03
 Coeff:      0.122D-03-0.165D-02-0.244D-02 0.512D-02 0.337D-02-0.109D-01
 Coeff:     -0.278D-01 0.395D-01 0.109D+00 0.104D-01-0.249D+00-0.721D-01
 Coeff:      0.373D+00 0.823D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.43D-09 MaxDP=1.80D-06 DE=-1.91D-11 OVMax= 9.43D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.21D-09    CP:  1.00D+00  1.59D+00  3.00D+00  1.98D+00  1.21D+00
                    CP:  1.27D+00
 E= -2905.09176868449     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 1.14D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.09176868455     IErMin=20 ErrMin= 1.14D-08
 ErrMax= 1.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 5.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-05-0.149D-04 0.593D-05 0.315D-04 0.555D-05-0.155D-03
 Coeff-Com: -0.553D-04 0.313D-03-0.303D-03-0.234D-03 0.194D-02 0.337D-02
 Coeff-Com: -0.149D-01-0.217D-01 0.569D-01 0.499D-01-0.116D+00-0.147D+00
 Coeff-Com:  0.303D+00 0.884D+00
 Coeff:      0.350D-05-0.149D-04 0.593D-05 0.315D-04 0.555D-05-0.155D-03
 Coeff:     -0.553D-04 0.313D-03-0.303D-03-0.234D-03 0.194D-02 0.337D-02
 Coeff:     -0.149D-01-0.217D-01 0.569D-01 0.499D-01-0.116D+00-0.147D+00
 Coeff:      0.303D+00 0.884D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.25D-09 MaxDP=1.12D-06 DE=-1.73D-11 OVMax= 3.50D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.89D-09    CP:  1.00D+00  1.59D+00  3.00D+00  1.96D+00  1.27D+00
                    CP:  1.43D+00  1.37D+00
 E= -2905.09176868446     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 7.12D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.09176868455     IErMin=20 ErrMin= 7.12D-09
 ErrMax= 7.12D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-14 BMatP= 1.66D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-05 0.377D-05 0.330D-04-0.163D-03-0.197D-03 0.707D-03
 Coeff-Com:  0.141D-02-0.225D-02-0.174D-02 0.512D-02 0.121D-01-0.247D-01
 Coeff-Com: -0.557D-01 0.447D-01 0.112D+00-0.519D-01-0.207D+00-0.880D-01
 Coeff-Com:  0.431D+00 0.824D+00
 Coeff:     -0.228D-05 0.377D-05 0.330D-04-0.163D-03-0.197D-03 0.707D-03
 Coeff:      0.141D-02-0.225D-02-0.174D-02 0.512D-02 0.121D-01-0.247D-01
 Coeff:     -0.557D-01 0.447D-01 0.112D+00-0.519D-01-0.207D+00-0.880D-01
 Coeff:      0.431D+00 0.824D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.90D-09 MaxDP=4.27D-07 DE= 2.91D-11 OVMax= 2.06D-07

 Error on total polarization charges =  0.01666
 SCF Done:  E(UBHandHLYP) =  -2905.09176868     A.U. after   28 cycles
            NFock= 28  Conv=0.19D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.900969101033D+03 PE=-1.124310147665D+04 EE= 3.252824257978D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Fri Jul 23 17:05:35 2021, MaxMem=  4294967296 cpu:     13085.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12055987D+03


 **** Warning!!: The largest beta MO coefficient is  0.12014791D+03

 Leave Link  801 at Fri Jul 23 17:05:35 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 23 17:05:36 2021, MaxMem=  4294967296 cpu:        23.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 17:05:37 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 18:54:32 2021, MaxMem=  4294967296 cpu:     14676.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 1.78D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 5.19D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.45D-01 7.02D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.90D-03 4.67D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.78D-05 5.20D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.97D-07 4.43D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.26D-09 4.32D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.88D-11 3.43D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.00D-13 3.06D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D-14 8.35D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.05D-16 1.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.09 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 21:46:48 2021, MaxMem=  4294967296 cpu:     79308.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Fri Jul 23 21:47:08 2021, MaxMem=  4294967296 cpu:       305.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 21:47:09 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 21:57:06 2021, MaxMem=  4294967296 cpu:      9529.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.24315173D-01 1.75182782D+00-4.17222792D+00
 Polarizability= 2.44957989D+02 2.26113965D+00 2.09606295D+02
                 4.71957735D-01 1.69259146D+00 1.96700255D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000321629    0.000648097   -0.002483247
      2        6           0.000103328    0.000635174    0.000644745
      3        6          -0.000039217    0.000046251   -0.000203311
      4        1           0.000009138   -0.000022616    0.000034753
      5        1          -0.000030586   -0.000018984    0.000010774
      6        1           0.000021301   -0.000037063    0.000054738
      7        6           0.000057889   -0.000085250   -0.000121545
      8        1           0.000043836   -0.000056442    0.000009685
      9        1          -0.000021338    0.000020962    0.000009097
     10        1           0.000021093    0.000023734    0.000023631
     11        6          -0.003430902    0.001322286   -0.000759726
     12        8          -0.022038438    0.030356826   -0.005063975
     13        7          -0.001694759   -0.001346973   -0.001214009
     14        1          -0.001259899    0.001011456    0.000826936
     15        1           0.001141012   -0.000351751    0.000479982
     16       29           0.007094814   -0.020254173    0.009828220
     17        1          -0.000307161    0.000039119    0.000073041
     18        1           0.000039572    0.000131937    0.000217073
     19        1           0.000198851    0.000173774    0.000010451
     20        6          -0.000017007    0.000055552   -0.000296719
     21        6           0.000618657   -0.001497152    0.000161574
     22        1           0.000037599    0.000071835   -0.000013302
     23        6           0.000037819   -0.000219459   -0.000007053
     24        1           0.000018499   -0.000023604    0.000018040
     25        8          -0.000570534    0.000463662   -0.000082086
     26        6          -0.000384370    0.000505112    0.000445299
     27        1          -0.000055607    0.000000735   -0.000033659
     28        7           0.001506559    0.003355641    0.000748400
     29        6           0.002331822   -0.000436246   -0.001579344
     30        8           0.013595612   -0.012457001   -0.003637428
     31        1           0.000188956   -0.000156644   -0.000129211
     32        1          -0.000010302   -0.000042802   -0.000028810
     33       17           0.000161101   -0.001107216    0.002274886
     34        1          -0.000078032    0.000004430    0.000083836
     35        1           0.000510797    0.000007919   -0.000314397
     36        8           0.000543333    0.000323157    0.001060200
     37        1          -0.000026205    0.000174796   -0.000127334
     38        1           0.000302795    0.001211345    0.000260124
     39        1           0.001796934   -0.000623622   -0.000330702
     40        1          -0.000095330   -0.001846804   -0.000849629
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.030356826 RMS     0.004491144
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 21:57:06 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.102891255 RMS     0.014214141
 Search for a local minimum.
 Step number   2 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14214D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.56D-03 DEPred=-1.37D-02 R=-1.14D-01
 Trust test=-1.14D-01 RLast= 4.46D-01 DXMaxT set to 1.50D-01
 ITU= -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.41798.
 Iteration  1 RMS(Cart)=  0.08601353 RMS(Int)=  0.00081810
 Iteration  2 RMS(Cart)=  0.00244793 RMS(Int)=  0.00016476
 Iteration  3 RMS(Cart)=  0.00000117 RMS(Int)=  0.00016476
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016476
 ITry= 1 IFail=0 DXMaxC= 4.15D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92110   0.00026   0.00174   0.00000   0.00174   2.92284
    R2        2.85211   0.01810   0.00155   0.00000   0.00155   2.85366
    R3        2.78282   0.03974   0.00433   0.00000   0.00433   2.78715
    R4        2.05084  -0.00002  -0.00035   0.00000  -0.00035   2.05049
    R5        2.88040  -0.00001   0.00017   0.00000   0.00017   2.88057
    R6        2.88432   0.00003   0.00045   0.00000   0.00045   2.88476
    R7        2.05288   0.00002   0.00004   0.00000   0.00004   2.05292
    R8        2.04892   0.00000   0.00004   0.00000   0.00004   2.04896
    R9        2.04957   0.00003   0.00013   0.00000   0.00013   2.04970
   R10        2.05321  -0.00007  -0.00022   0.00000  -0.00022   2.05300
   R11        2.05113   0.00006   0.00010   0.00000   0.00010   2.05123
   R12        2.05380   0.00001   0.00005   0.00000   0.00005   2.05384
   R13        2.04967   0.00000   0.00007   0.00000   0.00007   2.04975
   R14        2.30814  -0.01898  -0.00962   0.00000  -0.00962   2.29851
   R15        2.44139  -0.00018   0.01089   0.00000   0.01089   2.45229
   R16        1.90387  -0.00029   0.00009   0.00000   0.00009   1.90396
   R17        1.90710  -0.00015  -0.00045   0.00000  -0.00045   1.90664
   R18        3.86268   0.01027  -0.00634   0.00000  -0.00633   3.85635
   R19        3.82400   0.00928  -0.00682   0.00000  -0.00683   3.81717
   R20        4.59578   0.00245  -0.05600   0.00000  -0.05600   4.53978
   R21        2.05637  -0.00002   0.00002   0.00000   0.00002   2.05639
   R22        2.04842   0.00014   0.00013   0.00000   0.00013   2.04854
   R23        2.05517   0.00009  -0.00003   0.00000  -0.00003   2.05514
   R24        2.88413   0.00024   0.00065   0.00000   0.00065   2.88478
   R25        2.04968  -0.00006   0.00018   0.00000   0.00018   2.04986
   R26        2.88624   0.00009   0.00033   0.00000   0.00033   2.88656
   R27        2.91077   0.00042   0.00335   0.00000   0.00335   2.91412
   R28        2.05504   0.00006   0.00024   0.00000   0.00024   2.05527
   R29        2.04455   0.00001  -0.00057   0.00000  -0.00057   2.04399
   R30        2.05032  -0.00003   0.00026   0.00000   0.00026   2.05058
   R31        2.44585  -0.00042   0.01118   0.00000   0.01118   2.45703
   R32        1.81728   0.00012  -0.00114   0.00000  -0.00114   1.81614
   R33        2.77950   0.01878  -0.00039   0.00000  -0.00039   2.77911
   R34        2.86354   0.00938   0.00436   0.00000   0.00436   2.86790
   R35        2.05838   0.00044  -0.00098   0.00000  -0.00098   2.05741
   R36        1.90901   0.00001  -0.00054   0.00000  -0.00054   1.90848
   R37        1.90720  -0.00184   0.00514   0.00000   0.00514   1.91234
   R38        2.30248  -0.00941  -0.00874   0.00000  -0.00874   2.29374
   R39        1.81754   0.00013  -0.00103   0.00000  -0.00103   1.81651
    A1        1.98190  -0.02445  -0.01048   0.00000  -0.01047   1.97143
    A2        1.94598  -0.03056  -0.00509   0.00000  -0.00512   1.94087
    A3        1.89293   0.01915   0.00134   0.00000   0.00143   1.89436
    A4        1.82577   0.07104   0.02439   0.00000   0.02436   1.85013
    A5        1.87326  -0.02088  -0.00130   0.00000  -0.00132   1.87194
    A6        1.94296  -0.01428  -0.00885   0.00000  -0.00879   1.93417
    A7        1.97394  -0.00002   0.00209   0.00000   0.00209   1.97603
    A8        1.90828  -0.00011   0.00260   0.00000   0.00260   1.91087
    A9        1.86201   0.00010  -0.00164   0.00000  -0.00164   1.86037
   A10        1.92150   0.00009  -0.00206   0.00000  -0.00205   1.91945
   A11        1.89448  -0.00002  -0.00100   0.00000  -0.00100   1.89348
   A12        1.90159  -0.00003  -0.00007   0.00000  -0.00007   1.90151
   A13        1.96492  -0.00002  -0.00001   0.00000  -0.00001   1.96491
   A14        1.90196   0.00000  -0.00025   0.00000  -0.00025   1.90170
   A15        1.94618   0.00001   0.00024   0.00000   0.00024   1.94642
   A16        1.87636   0.00000  -0.00014   0.00000  -0.00014   1.87622
   A17        1.88844   0.00002  -0.00007   0.00000  -0.00007   1.88837
   A18        1.88302  -0.00001   0.00024   0.00000   0.00024   1.88326
   A19        1.97670   0.00001   0.00125   0.00000   0.00125   1.97795
   A20        1.93181  -0.00001  -0.00030   0.00000  -0.00030   1.93150
   A21        1.91201  -0.00007   0.00033   0.00000   0.00033   1.91234
   A22        1.88334   0.00002  -0.00036   0.00000  -0.00036   1.88297
   A23        1.87063   0.00002  -0.00088   0.00000  -0.00087   1.86976
   A24        1.88629   0.00002  -0.00012   0.00000  -0.00012   1.88618
   A25        2.11914   0.04905   0.01294   0.00000   0.01295   2.13208
   A26        2.02272  -0.02353  -0.01648   0.00000  -0.01646   2.00626
   A27        2.14108  -0.02546   0.00364   0.00000   0.00365   2.14473
   A28        1.95356  -0.03548  -0.01691   0.00000  -0.01737   1.93619
   A29        1.92077  -0.02711  -0.00372   0.00000  -0.00341   1.91736
   A30        1.87830   0.10289   0.06124   0.00000   0.06114   1.93944
   A31        1.85591   0.01832  -0.00057   0.00000  -0.00011   1.85580
   A32        1.92689  -0.03784  -0.02083   0.00000  -0.02079   1.90610
   A33        1.92911  -0.02434  -0.02277   0.00000  -0.02219   1.90692
   A34        1.68723   0.00206  -0.02141   0.00000  -0.02137   1.66586
   A35        1.62199  -0.00024  -0.01030   0.00000  -0.01029   1.61170
   A36        1.89140  -0.00010  -0.00073   0.00000  -0.00073   1.89067
   A37        1.97022   0.00027   0.00097   0.00000   0.00097   1.97119
   A38        1.87293  -0.00011  -0.00012   0.00000  -0.00012   1.87281
   A39        1.94006   0.00016   0.00006   0.00000   0.00006   1.94012
   A40        1.87931  -0.00012  -0.00020   0.00000  -0.00020   1.87911
   A41        1.90662  -0.00013  -0.00004   0.00000  -0.00004   1.90658
   A42        1.88919   0.00007  -0.00062   0.00000  -0.00062   1.88857
   A43        1.89946   0.00009   0.00064   0.00000   0.00065   1.90010
   A44        1.88778  -0.00024  -0.00056   0.00000  -0.00056   1.88722
   A45        1.91044  -0.00025  -0.00330   0.00000  -0.00330   1.90715
   A46        1.93822   0.00038   0.00231   0.00000   0.00231   1.94053
   A47        1.93759  -0.00004   0.00150   0.00000   0.00149   1.93908
   A48        1.92536   0.00004  -0.00089   0.00000  -0.00089   1.92447
   A49        1.96563  -0.00002   0.00051   0.00000   0.00051   1.96614
   A50        1.91336   0.00002   0.00042   0.00000   0.00042   1.91378
   A51        1.89131   0.00001   0.00012   0.00000   0.00012   1.89143
   A52        1.88078  -0.00002  -0.00054   0.00000  -0.00054   1.88025
   A53        1.88503  -0.00003   0.00035   0.00000   0.00035   1.88538
   A54        1.92828   0.00044  -0.00588   0.00000  -0.00588   1.92240
   A55        2.02103  -0.01668  -0.00725   0.00000  -0.00726   2.01377
   A56        2.03714  -0.02433  -0.01015   0.00000  -0.01018   2.02695
   A57        1.89288   0.00860  -0.00068   0.00000  -0.00071   1.89217
   A58        1.83373   0.03993   0.01093   0.00000   0.01101   1.84474
   A59        1.85887  -0.00415  -0.00038   0.00000  -0.00028   1.85859
   A60        1.80048  -0.00083   0.00986   0.00000   0.00989   1.81037
   A61        1.92507   0.04927   0.03674   0.00000   0.03654   1.96161
   A62        1.80600  -0.00860   0.00593   0.00000   0.00621   1.81221
   A63        1.98430  -0.02050  -0.03252   0.00000  -0.03235   1.95195
   A64        1.95096  -0.01602  -0.01132   0.00000  -0.01107   1.93989
   A65        1.93235  -0.01529  -0.00252   0.00000  -0.00322   1.92913
   A66        1.86118   0.00940   0.00205   0.00000   0.00247   1.86366
   A67        2.04248  -0.01262  -0.01161   0.00000  -0.01161   2.03088
   A68        2.13304  -0.01239  -0.00005   0.00000  -0.00005   2.13299
   A69        2.10688   0.02502   0.01185   0.00000   0.01186   2.11874
   A70        1.93721   0.00028  -0.00335   0.00000  -0.00335   1.93385
   A71        3.30922   0.00181  -0.03171   0.00000  -0.03165   3.27757
   A72        3.10608   0.00259   0.02284   0.00000   0.02272   3.12880
    D1        0.82500  -0.02716  -0.01087   0.00000  -0.01088   0.81412
    D2        2.97277  -0.02714  -0.01013   0.00000  -0.01015   2.96262
    D3       -1.25653  -0.02718  -0.00978   0.00000  -0.00979  -1.26632
    D4        2.88216   0.02605   0.00967   0.00000   0.00966   2.89183
    D5       -1.25325   0.02607   0.01041   0.00000   0.01040  -1.24285
    D6        0.80063   0.02603   0.01077   0.00000   0.01076   0.81139
    D7       -1.25567   0.00127  -0.00372   0.00000  -0.00370  -1.25937
    D8        0.89210   0.00129  -0.00298   0.00000  -0.00296   0.88914
    D9        2.94598   0.00125  -0.00262   0.00000  -0.00260   2.94338
   D10        1.72298  -0.00255  -0.02367   0.00000  -0.02363   1.69934
   D11       -1.44203   0.00043  -0.01624   0.00000  -0.01621  -1.45824
   D12       -0.40258   0.00135  -0.02755   0.00000  -0.02760  -0.43018
   D13        2.71560   0.00434  -0.02011   0.00000  -0.02018   2.69542
   D14       -2.46832  -0.00776  -0.02910   0.00000  -0.02906  -2.49738
   D15        0.64986  -0.00478  -0.02166   0.00000  -0.02164   0.62822
   D16        0.44433   0.00851  -0.00629   0.00000  -0.00633   0.43800
   D17        2.50411  -0.00855  -0.01938   0.00000  -0.01932   2.48479
   D18       -1.67586   0.00893  -0.01016   0.00000  -0.01021  -1.68607
   D19        2.59332   0.00690  -0.00632   0.00000  -0.00638   2.58694
   D20       -1.63009  -0.01015  -0.01941   0.00000  -0.01937  -1.64946
   D21        0.47312   0.00732  -0.01019   0.00000  -0.01026   0.46286
   D22       -1.67215   0.01521   0.00140   0.00000   0.00141  -1.67075
   D23        0.38763  -0.00184  -0.01170   0.00000  -0.01158   0.37604
   D24        2.49084   0.01563  -0.00248   0.00000  -0.00247   2.48836
   D25       -1.12819  -0.00008   0.00172   0.00000   0.00172  -1.12647
   D26        3.07496  -0.00007   0.00207   0.00000   0.00207   3.07703
   D27        0.99823  -0.00006   0.00179   0.00000   0.00179   1.00002
   D28        3.01456   0.00001  -0.00161   0.00000  -0.00161   3.01296
   D29        0.93452   0.00002  -0.00126   0.00000  -0.00126   0.93327
   D30       -1.14220   0.00004  -0.00153   0.00000  -0.00154  -1.14374
   D31        0.93453   0.00001   0.00028   0.00000   0.00028   0.93481
   D32       -1.14551   0.00002   0.00064   0.00000   0.00064  -1.14487
   D33        3.06095   0.00004   0.00036   0.00000   0.00036   3.06130
   D34        0.97999   0.00004  -0.00077   0.00000  -0.00077   0.97922
   D35       -1.13765   0.00001  -0.00096   0.00000  -0.00096  -1.13860
   D36        3.06720   0.00003  -0.00083   0.00000  -0.00084   3.06636
   D37       -3.12458   0.00000   0.00227   0.00000   0.00227  -3.12231
   D38        1.04097  -0.00004   0.00208   0.00000   0.00208   1.04305
   D39       -1.03737  -0.00002   0.00220   0.00000   0.00220  -1.03517
   D40       -1.04889   0.00000  -0.00021   0.00000  -0.00021  -1.04910
   D41        3.11666  -0.00003  -0.00040   0.00000  -0.00040   3.11627
   D42        1.03832  -0.00001  -0.00028   0.00000  -0.00028   1.03805
   D43        3.12553  -0.00198  -0.00760   0.00000  -0.00763   3.11791
   D44       -0.03980   0.00214  -0.00003   0.00000  -0.00001  -0.03981
   D45        1.56743  -0.00793  -0.01962   0.00000  -0.02047   1.54696
   D46       -0.56931  -0.00719  -0.02451   0.00000  -0.02526  -0.59457
   D47       -2.61780   0.00841   0.00001   0.00000   0.00002  -2.61778
   D48       -2.52120   0.00160  -0.02391   0.00000  -0.02369  -2.54489
   D49        1.65914  -0.00331  -0.03729   0.00000  -0.03700   1.62214
   D50       -0.39531   0.00298  -0.01475   0.00000  -0.01386  -0.40917
   D51        1.57326  -0.00468  -0.01910   0.00000  -0.01937   1.55389
   D52       -0.52960  -0.00959  -0.03247   0.00000  -0.03267  -0.56227
   D53       -2.58404  -0.00330  -0.00994   0.00000  -0.00954  -2.59358
   D54       -0.45913   0.00815  -0.00237   0.00000  -0.00253  -0.46167
   D55       -2.56198   0.00324  -0.01575   0.00000  -0.01584  -2.57782
   D56        1.66675   0.00953   0.00679   0.00000   0.00730   1.67405
   D57        2.14817  -0.00413  -0.00283   0.00000  -0.00358   2.14459
   D58        0.05899  -0.00450  -0.01247   0.00000  -0.01259   0.04640
   D59       -1.95262  -0.00086  -0.00338   0.00000  -0.00409  -1.95671
   D60       -0.94741   0.00007  -0.00118   0.00000  -0.00118  -0.94859
   D61       -3.01535   0.00007   0.00026   0.00000   0.00026  -3.01508
   D62        1.12238   0.00004  -0.00090   0.00000  -0.00090   1.12148
   D63       -3.07700  -0.00011  -0.00097   0.00000  -0.00097  -3.07796
   D64        1.13825  -0.00012   0.00047   0.00000   0.00048   1.13873
   D65       -1.00721  -0.00015  -0.00069   0.00000  -0.00069  -1.00789
   D66        1.13481   0.00002  -0.00073   0.00000  -0.00074   1.13408
   D67       -0.93312   0.00001   0.00071   0.00000   0.00071  -0.93241
   D68       -3.07858  -0.00002  -0.00045   0.00000  -0.00045  -3.07904
   D69       -3.09369  -0.00007   0.00166   0.00000   0.00166  -3.09203
   D70        1.07392  -0.00010   0.00179   0.00000   0.00179   1.07571
   D71       -1.02524  -0.00006   0.00073   0.00000   0.00073  -1.02452
   D72       -1.03216  -0.00008  -0.00060   0.00000  -0.00060  -1.03276
   D73        3.13546  -0.00011  -0.00047   0.00000  -0.00047   3.13498
   D74        1.03630  -0.00007  -0.00154   0.00000  -0.00154   1.03476
   D75        1.11368   0.00020   0.00104   0.00000   0.00104   1.11473
   D76       -1.00189   0.00017   0.00117   0.00000   0.00117  -1.00072
   D77       -3.10105   0.00021   0.00011   0.00000   0.00011  -3.10094
   D78        1.41560   0.00973   0.00621   0.00000   0.00618   1.42178
   D79       -0.75745  -0.01003   0.00638   0.00000   0.00640  -0.75105
   D80       -2.78015  -0.00020   0.00055   0.00000   0.00055  -2.77960
   D81       -0.65503   0.00958   0.00597   0.00000   0.00594  -0.64910
   D82       -2.82809  -0.01018   0.00613   0.00000   0.00616  -2.82193
   D83        1.43240  -0.00034   0.00030   0.00000   0.00031   1.43271
   D84       -2.78477   0.00966   0.00754   0.00000   0.00751  -2.77727
   D85        1.32536  -0.01009   0.00770   0.00000   0.00773   1.33309
   D86       -0.69734  -0.00026   0.00187   0.00000   0.00188  -0.69546
   D87       -3.09654  -0.00049  -0.00320   0.00000  -0.00322  -3.09976
   D88        0.00288   0.00059   0.00293   0.00000   0.00296   0.00583
   D89       -2.73185  -0.00429  -0.03927   0.00000  -0.03942  -2.77127
   D90       -0.73270   0.00568  -0.01593   0.00000  -0.01594  -0.74864
   D91        1.33963  -0.00306  -0.02215   0.00000  -0.02206   1.31757
   D92       -0.45706  -0.01537  -0.04911   0.00000  -0.04922  -0.50628
   D93        1.54209  -0.00541  -0.02578   0.00000  -0.02574   1.51635
   D94       -2.66876  -0.01414  -0.03199   0.00000  -0.03186  -2.70062
   D95        1.44545  -0.00169  -0.03365   0.00000  -0.03377   1.41168
   D96       -2.83858   0.00828  -0.01031   0.00000  -0.01029  -2.84887
   D97       -0.76625  -0.00045  -0.01652   0.00000  -0.01641  -0.78266
   D98       -0.47317  -0.00132  -0.00953   0.00000  -0.00954  -0.48270
   D99        2.70993  -0.00145  -0.01537   0.00000  -0.01536   2.69457
   D100      -2.73851   0.00495  -0.00141   0.00000  -0.00148  -2.73999
   D101       0.44459   0.00482  -0.00724   0.00000  -0.00730   0.43729
   D102       1.60015  -0.00443  -0.00912   0.00000  -0.00907   1.59108
   D103      -1.49994  -0.00456  -0.01496   0.00000  -0.01489  -1.51482
         Item               Value     Threshold  Converged?
 Maximum Force            0.102891     0.000450     NO 
 RMS     Force            0.014214     0.000300     NO 
 Maximum Displacement     0.415460     0.001800     NO 
 RMS     Displacement     0.084893     0.001200     NO 
 Predicted change in Energy=-3.039356D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 21:57:06 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.941306   -0.212682   -0.751680
      2          6           0       -3.841376   -0.589624    0.448353
      3          6           0       -4.834084    0.505075    0.822187
      4          1           0       -4.346117    1.407379    1.173416
      5          1           0       -5.470235    0.145220    1.623616
      6          1           0       -5.471349    0.768798   -0.017221
      7          6           0       -4.586292   -1.885642    0.138841
      8          1           0       -3.927452   -2.709657   -0.116437
      9          1           0       -5.277681   -1.742733   -0.687474
     10          1           0       -5.159010   -2.191866    1.007605
     11          6           0       -2.357990    1.175489   -0.637209
     12          8           0       -1.234611    1.372882   -0.214728
     13          7           0       -1.791146   -1.129057   -0.864405
     14          1           0       -1.998858   -2.020882   -0.444136
     15          1           0       -1.593333   -1.312775   -1.836569
     16         29           0       -0.131745   -0.338966    0.022483
     17          1           0        4.260443   -0.564620    1.257004
     18          1           0        3.446578    1.570159    2.196481
     19          1           0        3.946627    2.423302    0.739979
     20          6           0        4.151630    1.563129    1.373072
     21          6           0        4.114707    0.265922    0.569161
     22          1           0        5.158237    1.122584   -1.117289
     23          6           0        5.254205    0.270621   -0.448086
     24          1           0        5.282997   -0.630590   -1.045511
     25          8           0        3.434682   -2.091030   -0.878394
     26          6           0        2.750793    0.079692   -0.125877
     27          1           0        5.142204    1.693850    1.795366
     28          7           0        1.582775    0.526856    0.647793
     29          6           0        2.422662   -1.328130   -0.587997
     30          8           0        1.274367   -1.700852   -0.713699
     31          1           0        3.125867   -2.944406   -1.194653
     32          1           0        6.204146    0.361516    0.068470
     33         17           0       -0.592294   -1.232118    2.204559
     34          1           0       -3.178637   -0.756697    1.292768
     35          1           0       -3.542649   -0.235651   -1.654587
     36          8           0       -3.137460    2.131706   -1.039807
     37          1           0       -2.716739    2.987838   -0.921298
     38          1           0        2.752056    0.660227   -1.046917
     39          1           0        1.656761    0.245241    1.614831
     40          1           0        1.518507    1.536760    0.641707
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546703   0.000000
     3  C    2.564145   1.524332   0.000000
     4  H    2.881681   2.183690   1.084263   0.000000
     5  H    3.487922   2.138790   1.084652   1.749104   0.000000
     6  H    2.811379   2.172299   1.086398   1.758280   1.755333
     7  C    2.509543   1.526552   2.498778   3.460060   2.666517
     8  H    2.758787   2.195663   3.469510   4.334626   3.682158
     9  H    2.793533   2.163963   2.743810   3.775438   2.990415
    10  H    3.454051   2.148512   2.722765   3.693623   2.436863
    11  C    1.510092   2.548431   2.951327   2.699034   3.982317
    12  O    2.390635   3.329614   3.845060   3.407287   4.777779
    13  N    1.474896   2.493544   3.843755   4.136919   4.620576
    14  H    2.062130   2.497981   4.002817   4.458595   4.584545
    15  H    2.050420   3.285957   4.569030   4.902761   5.397129
    16  Cu   2.917004   3.742400   4.843958   4.704816   5.594420
    17  H    7.484910   8.142114   9.167538   8.829986   9.763420
    18  H    7.257771   7.799672   8.461233   7.861250   9.048103
    19  H    7.524432   8.355582   8.988172   8.365977   9.728707
    20  C    7.614317   8.329321   9.064547   8.501518   9.729004
    21  C    7.194513   8.002863   8.955562   8.558831   9.643524
    22  H    8.217007   9.293865  10.197518   9.780653  11.019628
    23  C    8.215361   9.180044  10.170651   9.802431  10.923428
    24  H    8.240154   9.245944  10.350525  10.089439  11.106669
    25  O    6.648119   7.546887   8.832001   8.774373   9.516219
    26  C    5.733856   6.650896   7.655726   7.336010   8.405374
    27  H    8.687086   9.366612  10.093889   9.512998  10.726212
    28  N    4.792990   5.541454   6.419265   6.016922   7.130415
    29  C    5.481166   6.391994   7.616405   7.510123   8.328254
    30  O    4.470794   5.362464   6.673697   6.694187   7.372969
    31  H    6.668518   7.535711   8.906592   8.965284   9.559362
    32  H    9.200090  10.097599  11.064865  10.659399  11.779492
    33  Cl   3.911069   3.748812   4.787649   4.703338   5.101849
    34  H    2.128860   1.086358   2.134016   2.461804   2.484821
    35  H    1.085072   2.153344   2.889790   3.367894   3.821945
    36  O    2.370157   3.180528   2.998580   2.623710   4.059776
    37  H    3.212869   3.992366   3.699595   3.088778   4.705189
    38  H    5.767452   6.875413   7.814547   7.474768   8.660429
    39  H    5.191559   5.682181   6.544224   6.130249   7.127703
    40  H    4.989190   5.769510   6.438352   5.890099   7.193264
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.802452   0.000000
     8  H    3.806982   1.085467   0.000000
     9  H    2.606633   1.086848   1.756173   0.000000
    10  H    3.148548   1.084680   1.745942   1.757582   0.000000
    11  C    3.200436   3.864985   4.222413   4.128334   4.678697
    12  O    4.284143   4.687937   4.891644   5.126106   5.440812
    13  N    4.226520   3.064599   2.760716   3.544549   3.997061
    14  H    4.474681   2.655743   2.073951   3.299585   3.481861
    15  H    4.762561   3.631560   3.218423   3.883260   4.645017
    16  Cu   5.453448   4.716857   4.477373   5.381009   5.447670
    17  H    9.905021   9.014439   8.574914   9.805343   9.562230
    18  H    9.223453   8.983510   8.834179   9.767556   9.466911
    19  H    9.592133   9.578052   9.438317  10.221611  10.211955
    20  C    9.755286   9.474631   9.259962  10.202278  10.045973
    21  C    9.617131   8.973394   8.602351   9.686629   9.603895
    22  H   10.692213  10.275365   9.911484  10.830659  11.042932
    23  C   10.745759  10.091052   9.658927  10.725275  10.798978
    24  H   10.893651  10.019017   9.487785  10.625110  10.755853
    25  O    9.393489   8.087830   7.427267   8.721413   8.798791
    26  C    8.251685   7.600358   7.237369   8.251850   8.307211
    27  H   10.806883  10.497642  10.261800  11.249383  11.037861
    28  N    7.089531   6.643536   6.435966   7.348457   7.278227
    29  C    8.187693   7.068561   6.515745   7.712138   7.795751
    30  O    7.217267   5.925226   5.332291   6.552234   6.677748
    31  H    9.438557   7.897885   7.139115   8.504168   8.605548
    32  H   11.682912  11.022170  10.588464  11.697507  11.684309
    33  Cl   5.722338   4.543821   4.323589   5.529687   4.817542
    34  H    3.049547   2.141859   2.522030   3.049526   2.462297
    35  H    2.722090   2.651047   2.938484   2.493380   3.677862
    36  O    2.889679   4.430284   4.991543   4.440267   5.193442
    37  H    3.650942   5.326344   5.880058   5.384367   6.042739
    38  H    8.288332   7.857406   7.539080   8.389284   8.656816
    39  H    7.331280   6.759802   6.550736   7.572261   7.263811
    40  H    7.062723   7.016715   6.947324   7.662244   7.656747
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216320   0.000000
    13  N    2.384085   2.644146   0.000000
    14  H    3.222272   3.486306   1.007533   0.000000
    15  H    2.866117   3.157816   1.008953   1.613920   0.000000
    16  Cu   2.772172   2.050123   2.040693   2.555912   2.557464
    17  H    7.100682   6.009620   6.437446   6.647813   6.663080
    18  H    6.471366   5.269381   6.639921   7.037130   7.069477
    19  H    6.572814   5.372158   6.936523   7.516760   7.161566
    20  C    6.823976   5.618620   6.897156   7.346827   7.181728
    21  C    6.646688   5.518610   6.235398   6.605446   6.392304
    22  H    7.531729   6.461097   7.309430   7.845923   7.213323
    23  C    7.668120   6.585906   7.195095   7.606439   7.164063
    24  H    7.862144   6.869011   7.093995   7.437739   6.955218
    25  O    6.654575   5.851619   5.313650   5.451317   5.177327
    26  C    5.249943   4.190905   4.757700   5.203161   4.872050
    27  H    7.901838   6.693824   7.944466   8.355200   8.221813
    28  N    4.195424   3.065512   4.051189   4.528948   4.432151
    29  C    5.396774   4.561847   4.227554   4.477771   4.205637
    30  O    4.633919   3.998973   3.122024   3.299861   3.104053
    31  H    6.881640   6.213936   5.251817   5.261081   5.034394
    32  H    8.629642   7.512535   8.186377   8.557328   8.199580
    33  Cl   4.121881   3.612693   3.296424   3.100993   4.164049
    34  H    2.851599   3.253750   2.591752   2.450893   3.551783
    35  H    2.104706   3.160318   2.119038   2.652458   2.234535
    36  O    1.297693   2.208484   3.532124   4.346864   3.857928
    37  H    1.869229   2.303047   4.220045   5.082353   4.538175
    38  H    5.152274   4.134480   4.886259   5.488430   4.837219
    39  H    4.696304   3.602623   4.463560   4.768459   4.990259
    40  H    4.097973   2.887906   4.508743   5.119348   4.893389
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.567962   0.000000
    18  H    4.601675   2.470278   0.000000
    19  H    4.977754   3.048520   1.760483   0.000000
    20  C    4.877433   2.133689   1.084043   1.087534   0.000000
    21  C    4.324014   1.088194   2.189886   2.170650   1.526559
    22  H    5.605275   3.047943   3.756484   2.570859   2.721992
    23  C    5.440724   2.143017   3.456884   2.784833   2.490555
    24  H    5.526760   2.520227   4.327383   3.781550   3.455711
    25  O    4.074397   2.751678   4.781140   4.822905   4.351551
    26  C    2.916558   2.146286   2.845866   2.769879   2.531753
    27  H    5.923681   2.483551   1.746809   1.753667   1.084739
    28  N    2.019960   2.955058   2.638310   3.031964   2.863373
    29  C    2.806444   2.713746   4.147505   4.261366   3.898013
    30  O    2.091375   3.753844   4.887449   5.124725   4.825643
    31  H    4.345316   3.600175   5.655434   5.764437   5.288031
    32  H    6.374661   2.459334   3.686927   3.130221   2.712690
    33  Cl   2.402349   4.989235   4.915822   6.009067   5.568625
    34  H    3.327412   7.441645   7.079860   7.822234   7.689008
    35  H    3.802303   8.335097   8.181746   8.300195   8.461930
    36  O    4.033237   8.202102   7.357883   7.310058   7.699097
    37  H    4.317469   8.126871   7.051017   6.890500   7.380272
    38  H    3.233931   3.013891   3.439472   2.780006   2.937752
    39  H    2.464877   2.750105   2.301558   3.279146   2.831898
    40  H    2.573930   3.508932   2.477073   2.586770   2.732933
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160310   0.000000
    23  C    1.527504   1.087604   0.000000
    24  H    2.185361   1.759072   1.081632   0.000000
    25  O    2.848345   3.654452   3.012179   2.361584   0.000000
    26  C    1.542083   2.804694   2.531273   2.786088   2.397086
    27  H    2.144367   2.968192   2.659173   3.673340   4.938618
    28  N    2.546557   4.031667   3.840053   4.230674   3.551357
    29  C    2.596735   3.710730   3.254722   2.979496   1.300205
    30  O    3.685304   4.818622   4.449311   4.162292   2.201437
    31  H    3.794080   4.547187   3.927287   3.166890   0.961060
    32  H    2.150718   1.754758   1.085118   1.753210   3.818568
    33  Cl   5.203317   7.046126   6.593655   6.741204   5.143818
    34  H    7.400150   8.879388   8.671722   8.779675   7.087339
    35  H    7.989477   8.822636   8.893626   8.855449   7.261409
    36  O    7.659233   8.357207   8.615904   8.861963   7.813489
    37  H    7.503263   8.095235   8.434639   8.780901   7.977263
    38  H    2.150350   2.451211   2.602142   2.841104   2.839682
    39  H    2.671208   4.527090   4.147031   4.581930   3.851667
    40  H    2.891461   4.063649   4.092211   4.659988   4.375305
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.466342   0.000000
    28  N    1.470642   3.917696   0.000000
    29  C    1.517626   4.712610   2.381924   0.000000
    30  O    2.386568   5.725345   2.628965   1.213797   0.000000
    31  H    3.229262   5.875308   4.222013   1.864102   2.281621
    32  H    3.470280   2.425903   4.660475   4.193504   5.400729
    33  Cl   4.281122   6.450829   3.201317   4.110662   3.495764
    34  H    6.153880   8.688739   4.973383   5.936190   4.974593
    35  H    6.484120   9.542108   5.670303   6.157602   5.122082
    36  O    6.302186   8.762577   5.263473   6.564263   5.853124
    37  H    6.243710   8.415323   5.196566   6.719532   6.160831
    38  H    1.088732   3.854836   2.063261   2.067045   2.805226
    39  H    2.062613   3.778807   1.009922   2.813281   3.058685
    40  H    2.056881   3.806151   1.011965   3.246115   3.518361
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.690458   0.000000
    33  Cl   5.320835   7.300284   0.000000
    34  H    7.121804   9.528165   2.783264   0.000000
    35  H    7.212351   9.915924   4.958886   3.015111   0.000000
    36  O    8.063507   9.572223   5.321569   3.712879   2.479216
    37  H    8.330803   9.351973   5.665005   4.374584   3.407451
    38  H    3.626974   3.640089   5.033661   6.531073   6.387109
    39  H    4.497256   4.804525   2.754744   4.948603   6.160699
    40  H    5.102614   4.864670   3.816369   5.267541   5.833499
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961256   0.000000
    38  H    6.070559   5.944852   0.000000
    39  H    5.795723   5.751634   2.908055   0.000000
    40  H    4.985928   4.741933   2.267466   1.622992   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.83D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.876029    0.042197   -0.864010
      2          6           0       -3.772315   -0.359477    0.330820
      3          6           0       -4.758223    0.730369    0.735553
      4          1           0       -4.264480    1.621739    1.106099
      5          1           0       -5.392346    0.354189    1.531071
      6          1           0       -5.398108    1.017109   -0.094260
      7          6           0       -4.524631   -1.644288   -0.006289
      8          1           0       -3.870788   -2.464880   -0.284418
      9          1           0       -5.219137   -1.478397   -0.825667
     10          1           0       -5.094766   -1.968762    0.857536
     11          6           0       -2.285779    1.424560   -0.718906
     12          8           0       -1.159571    1.606646   -0.297081
     13          7           0       -1.730649   -0.876379   -1.004162
     14          1           0       -1.940552   -1.777123   -0.604506
     15          1           0       -1.538152   -1.037517   -1.981385
     16         29           0       -0.063558   -0.115379   -0.106323
     17          1           0        4.333159   -0.390529    1.101753
     18          1           0        3.533498    1.724652    2.096151
     19          1           0        4.030797    2.610367    0.658269
     20          6           0        4.234723    1.734277    1.269507
     21          6           0        4.188111    0.456991    0.434791
     22          1           0        5.227841    1.349309   -1.235439
     23          6           0        5.322937    0.481050   -0.587393
     24          1           0        5.344818   -0.405630   -1.206463
     25          8           0        3.490555   -1.861314   -1.065859
     26          6           0        2.820174    0.293716   -0.258110
     27          1           0        5.227819    1.850316    1.690164
     28          7           0        1.657800    0.727381    0.531578
     29          6           0        2.483417   -1.101071   -0.752431
     30          8           0        1.332846   -1.465470   -0.881669
     31          1           0        3.176347   -2.705421   -1.401109
     32          1           0        6.275650    0.555186   -0.073269
     33         17           0       -0.518213   -1.058747    2.055765
     34          1           0       -3.106487   -0.549832    1.167845
     35          1           0       -3.481609    0.043698   -1.764372
     36          8           0       -3.062656    2.393706   -1.094705
     37          1           0       -2.637441    3.244827   -0.957605
     38          1           0        2.819895    0.896257   -1.164907
     39          1           0        1.734921    0.422222    1.491200
     40          1           0        1.598178    1.737418    0.550102
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6589124      0.1711814      0.1625759
 Leave Link  202 at Fri Jul 23 21:57:07 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2157.2884754776 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2772
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     215
 GePol: Fraction of low-weight points (<1% of avg)   =       7.76%
 GePol: Cavity surface area                          =    367.640 Ang**2
 GePol: Cavity volume                                =    399.080 Ang**3
 Leave Link  301 at Fri Jul 23 21:57:07 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.16D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   587   587   587   587   591 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 23 21:57:09 2021, MaxMem=  4294967296 cpu:        35.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 21:57:09 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999894   -0.007344   -0.000116    0.012544 Ang=  -1.67 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999925    0.007864    0.000095   -0.009371 Ang=   1.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.82D-01
 Max alpha theta=  5.185 degrees.
 Max  beta theta= 24.840 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Fri Jul 23 21:57:12 2021, MaxMem=  4294967296 cpu:        43.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23051952.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2768.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.70D-15 for   2395   1719.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.88D-15 for   2768.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.40D-11 for   2530   2508.
 E= -2905.09938939822    
 DIIS: error= 7.53D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09938939822     IErMin= 1 ErrMin= 7.53D-04
 ErrMax= 7.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 3.57D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.977 Goal=   None    Shift=    0.000
 Gap=   106.698 Goal=   None    Shift=    0.000
 RMSDP=9.11D-04 MaxDP=1.46D-01              OVMax= 6.76D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.92D-04    CP:  1.02D+00
 E= -2905.10010273305     Delta-E=       -0.000713334828 Rises=F Damp=F
 DIIS: error= 3.69D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10010273305     IErMin= 2 ErrMin= 3.69D-04
 ErrMax= 3.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-04 BMatP= 3.57D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03
 Coeff-Com:  0.249D+00 0.751D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.248D+00 0.752D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=3.47D-02 DE=-7.13D-04 OVMax= 3.76D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.36D-05    CP:  1.01D+00  1.02D+00
 E= -2905.10017163127     Delta-E=       -0.000068898222 Rises=F Damp=F
 DIIS: error= 2.97D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10017163127     IErMin= 3 ErrMin= 2.97D-04
 ErrMax= 2.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-04 BMatP= 8.86D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03
 Coeff-Com: -0.237D-01 0.449D+00 0.575D+00
 Coeff-En:   0.000D+00 0.360D+00 0.640D+00
 Coeff:     -0.236D-01 0.449D+00 0.575D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.77D-05 MaxDP=1.42D-02 DE=-6.89D-05 OVMax= 1.61D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.97D-05    CP:  1.02D+00  1.05D+00  7.41D-01
 E= -2905.10026115010     Delta-E=       -0.000089518831 Rises=F Damp=F
 DIIS: error= 5.79D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10026115010     IErMin= 4 ErrMin= 5.79D-05
 ErrMax= 5.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 5.85D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-01 0.174D+00 0.239D+00 0.603D+00
 Coeff:     -0.154D-01 0.174D+00 0.239D+00 0.603D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.00D-06 MaxDP=1.88D-03 DE=-8.95D-05 OVMax= 9.26D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.34D-06    CP:  1.02D+00  1.05D+00  7.28D-01  1.01D+00
 E= -2905.10026459134     Delta-E=       -0.000003441243 Rises=F Damp=F
 DIIS: error= 6.00D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10026459134     IErMin= 4 ErrMin= 5.79D-05
 ErrMax= 6.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-06 BMatP= 1.24D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-02-0.342D-01-0.426D-01 0.325D+00 0.753D+00
 Coeff:     -0.120D-02-0.342D-01-0.426D-01 0.325D+00 0.753D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.12D-06 MaxDP=1.17D-03 DE=-3.44D-06 OVMax= 9.72D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.37D-06    CP:  1.02D+00  1.05D+00  7.43D-01  1.14D+00  1.28D+00
 E= -2905.10026766458     Delta-E=       -0.000003073237 Rises=F Damp=F
 DIIS: error= 5.78D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10026766458     IErMin= 6 ErrMin= 5.78D-05
 ErrMax= 5.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 4.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-02-0.467D-01-0.642D-01 0.595D-01 0.309D+00 0.740D+00
 Coeff:      0.234D-02-0.467D-01-0.642D-01 0.595D-01 0.309D+00 0.740D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.70D-06 MaxDP=2.96D-04 DE=-3.07D-06 OVMax= 8.35D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.57D-06    CP:  1.02D+00  1.05D+00  7.46D-01  1.22D+00  1.31D+00
                    CP:  1.23D+00
 E= -2905.10026991029     Delta-E=       -0.000002245711 Rises=F Damp=F
 DIIS: error= 5.51D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10026991029     IErMin= 7 ErrMin= 5.51D-05
 ErrMax= 5.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-02 0.139D-01 0.161D-01-0.189D+00-0.524D+00 0.157D+00
 Coeff-Com:  0.153D+01
 Coeff:      0.147D-02 0.139D-01 0.161D-01-0.189D+00-0.524D+00 0.157D+00
 Coeff:      0.153D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.67D-06 MaxDP=7.98D-04 DE=-2.25D-06 OVMax= 1.80D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.99D-06    CP:  1.02D+00  1.05D+00  7.46D-01  1.28D+00  1.62D+00
                    CP:  1.74D+00  2.39D+00
 E= -2905.10027411455     Delta-E=       -0.000004204257 Rises=F Damp=F
 DIIS: error= 4.51D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10027411455     IErMin= 8 ErrMin= 4.51D-05
 ErrMax= 4.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-07 BMatP= 1.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-02 0.546D-01 0.779D-01-0.589D-01-0.369D+00-0.805D+00
 Coeff-Com:  0.213D-01 0.208D+01
 Coeff:     -0.231D-02 0.546D-01 0.779D-01-0.589D-01-0.369D+00-0.805D+00
 Coeff:      0.213D-01 0.208D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.76D-03 DE=-4.20D-06 OVMax= 3.32D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.88D-06    CP:  1.02D+00  1.05D+00  7.63D-01  1.35D+00  1.94D+00
                    CP:  2.56D+00  3.00D+00  2.14D+00
 E= -2905.10027948762     Delta-E=       -0.000005373072 Rises=F Damp=F
 DIIS: error= 2.58D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10027948762     IErMin= 9 ErrMin= 2.58D-05
 ErrMax= 2.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-07 BMatP= 8.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-02 0.725D-02 0.158D-01 0.106D+00 0.319D+00-0.443D+00
 Coeff-Com: -0.114D+01 0.780D+00 0.135D+01
 Coeff:     -0.168D-02 0.725D-02 0.158D-01 0.106D+00 0.319D+00-0.443D+00
 Coeff:     -0.114D+01 0.780D+00 0.135D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.15D-06 MaxDP=7.48D-04 DE=-5.37D-06 OVMax= 2.84D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.18D-06    CP:  1.02D+00  1.05D+00  7.67D-01  1.39D+00  2.22D+00
                    CP:  2.72D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2905.10028181365     Delta-E=       -0.000002326029 Rises=F Damp=F
 DIIS: error= 8.92D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10028181365     IErMin=10 ErrMin= 8.92D-06
 ErrMax= 8.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-08 BMatP= 3.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.823D-03-0.221D-01-0.285D-01 0.411D-01 0.253D+00 0.197D+00
 Coeff-Com: -0.243D+00-0.641D+00 0.252D+00 0.119D+01
 Coeff:      0.823D-03-0.221D-01-0.285D-01 0.411D-01 0.253D+00 0.197D+00
 Coeff:     -0.243D+00-0.641D+00 0.252D+00 0.119D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.75D-06 MaxDP=7.57D-04 DE=-2.33D-06 OVMax= 1.15D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  1.02D+00  1.05D+00  7.78D-01  1.41D+00  2.28D+00
                    CP:  2.77D+00  3.00D+00  3.00D+00  2.46D+00  1.28D+00
 E= -2905.10028217254     Delta-E=       -0.000000358894 Rises=F Damp=F
 DIIS: error= 4.53D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10028217254     IErMin=11 ErrMin= 4.53D-06
 ErrMax= 4.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 9.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.610D-03-0.947D-02-0.129D-01-0.349D-02 0.401D-01 0.135D+00
 Coeff-Com:  0.973D-01-0.344D+00-0.132D+00 0.417D+00 0.813D+00
 Coeff:      0.610D-03-0.947D-02-0.129D-01-0.349D-02 0.401D-01 0.135D+00
 Coeff:      0.973D-01-0.344D+00-0.132D+00 0.417D+00 0.813D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.66D-07 MaxDP=7.44D-05 DE=-3.59D-07 OVMax= 2.03D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.42D-07    CP:  1.02D+00  1.05D+00  7.79D-01  1.41D+00  2.31D+00
                    CP:  2.76D+00  3.00D+00  3.00D+00  2.55D+00  1.37D+00
                    CP:  1.15D+00
 E= -2905.10028220928     Delta-E=       -0.000000036732 Rises=F Damp=F
 DIIS: error= 4.73D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10028220928     IErMin=11 ErrMin= 4.53D-06
 ErrMax= 4.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 2.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.936D-04 0.376D-02 0.473D-02-0.893D-02-0.538D-01-0.270D-01
 Coeff-Com:  0.688D-01 0.111D+00-0.910D-01-0.239D+00 0.155D+00 0.108D+01
 Coeff:     -0.936D-04 0.376D-02 0.473D-02-0.893D-02-0.538D-01-0.270D-01
 Coeff:      0.688D-01 0.111D+00-0.910D-01-0.239D+00 0.155D+00 0.108D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.81D-07 MaxDP=6.90D-05 DE=-3.67D-08 OVMax= 1.42D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.60D-07    CP:  1.02D+00  1.05D+00  7.79D-01  1.41D+00  2.32D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  2.59D+00  1.40D+00
                    CP:  1.23D+00  1.47D+00
 E= -2905.10028223032     Delta-E=       -0.000000021046 Rises=F Damp=F
 DIIS: error= 4.21D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10028223032     IErMin=13 ErrMin= 4.21D-06
 ErrMax= 4.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-09 BMatP= 1.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-03 0.340D-02 0.442D-02 0.134D-02-0.234D-01-0.414D-01
 Coeff-Com: -0.290D-01 0.131D+00 0.307D-01-0.176D+00-0.254D+00 0.153D+00
 Coeff-Com:  0.120D+01
 Coeff:     -0.196D-03 0.340D-02 0.442D-02 0.134D-02-0.234D-01-0.414D-01
 Coeff:     -0.290D-01 0.131D+00 0.307D-01-0.176D+00-0.254D+00 0.153D+00
 Coeff:      0.120D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.01D-07 MaxDP=4.60D-05 DE=-2.10D-08 OVMax= 1.42D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.66D-07    CP:  1.02D+00  1.05D+00  7.79D-01  1.41D+00  2.33D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  2.61D+00  1.43D+00
                    CP:  1.27D+00  1.85D+00  1.58D+00
 E= -2905.10028224794     Delta-E=       -0.000000017622 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10028224794     IErMin=14 ErrMin= 3.60D-06
 ErrMax= 3.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-09 BMatP= 6.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.460D-04-0.362D-02-0.457D-02 0.152D-01 0.612D-01 0.215D-01
 Coeff-Com: -0.115D+00-0.848D-01 0.142D+00 0.224D+00-0.380D+00-0.138D+01
 Coeff-Com:  0.829D+00 0.167D+01
 Coeff:      0.460D-04-0.362D-02-0.457D-02 0.152D-01 0.612D-01 0.215D-01
 Coeff:     -0.115D+00-0.848D-01 0.142D+00 0.224D+00-0.380D+00-0.138D+01
 Coeff:      0.829D+00 0.167D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.89D-07 MaxDP=9.69D-05 DE=-1.76D-08 OVMax= 2.99D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.14D-07    CP:  1.02D+00  1.05D+00  7.79D-01  1.41D+00  2.35D+00
                    CP:  2.81D+00  3.00D+00  3.00D+00  2.64D+00  1.47D+00
                    CP:  1.32D+00  2.57D+00  3.00D+00  2.78D+00
 E= -2905.10028227478     Delta-E=       -0.000000026838 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10028227478     IErMin=15 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 5.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03-0.381D-02-0.468D-02 0.562D-02 0.417D-01 0.351D-01
 Coeff-Com: -0.226D-01-0.124D+00 0.336D-01 0.198D+00-0.390D-02-0.649D+00
 Coeff-Com: -0.418D+00 0.669D+00 0.124D+01
 Coeff:      0.149D-03-0.381D-02-0.468D-02 0.562D-02 0.417D-01 0.351D-01
 Coeff:     -0.226D-01-0.124D+00 0.336D-01 0.198D+00-0.390D-02-0.649D+00
 Coeff:     -0.418D+00 0.669D+00 0.124D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.08D-07 MaxDP=1.05D-04 DE=-2.68D-08 OVMax= 2.44D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.58D-07    CP:  1.02D+00  1.05D+00  7.79D-01  1.41D+00  2.36D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  2.67D+00  1.49D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
 E= -2905.10028228551     Delta-E=       -0.000000010729 Rises=F Damp=F
 DIIS: error= 8.13D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10028228551     IErMin=16 ErrMin= 8.13D-07
 ErrMax= 8.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 2.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-04 0.471D-03 0.703D-03-0.403D-02-0.150D-01 0.153D-02
 Coeff-Com:  0.353D-01 0.651D-02-0.456D-01-0.392D-01 0.145D+00 0.380D+00
 Coeff-Com: -0.405D+00-0.497D+00 0.272D+00 0.117D+01
 Coeff:      0.172D-04 0.471D-03 0.703D-03-0.403D-02-0.150D-01 0.153D-02
 Coeff:      0.353D-01 0.651D-02-0.456D-01-0.392D-01 0.145D+00 0.380D+00
 Coeff:     -0.405D+00-0.497D+00 0.272D+00 0.117D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.85D-07 MaxDP=3.68D-05 DE=-1.07D-08 OVMax= 1.09D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  1.02D+00  1.05D+00  7.79D-01  1.42D+00  2.37D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00  2.68D+00  1.49D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.47D+00
 E= -2905.10028228751     Delta-E=       -0.000000002000 Rises=F Damp=F
 DIIS: error= 2.03D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10028228751     IErMin=17 ErrMin= 2.03D-07
 ErrMax= 2.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-11 BMatP= 4.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-04 0.830D-03 0.101D-02-0.168D-02-0.117D-01-0.532D-02
 Coeff-Com:  0.840D-02 0.281D-01-0.154D-01-0.474D-01 0.331D-01 0.208D+00
 Coeff-Com:  0.266D-02-0.240D+00-0.213D+00 0.259D+00 0.993D+00
 Coeff:     -0.237D-04 0.830D-03 0.101D-02-0.168D-02-0.117D-01-0.532D-02
 Coeff:      0.840D-02 0.281D-01-0.154D-01-0.474D-01 0.331D-01 0.208D+00
 Coeff:      0.266D-02-0.240D+00-0.213D+00 0.259D+00 0.993D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.02D-08 MaxDP=8.13D-06 DE=-2.00D-09 OVMax= 2.65D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.19D-08    CP:  1.02D+00  1.05D+00  7.79D-01  1.42D+00  2.37D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00  2.68D+00  1.49D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00  3.00D+00  2.65D+00
                    CP:  1.57D+00  1.18D+00
 E= -2905.10028228747     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 7.82D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10028228751     IErMin=18 ErrMin= 7.82D-08
 ErrMax= 7.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 8.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.500D-05-0.256D-04-0.645D-04 0.558D-03 0.230D-02-0.877D-03
 Coeff-Com: -0.515D-02 0.275D-03 0.667D-02 0.331D-02-0.235D-01-0.534D-01
 Coeff-Com:  0.702D-01 0.753D-01-0.573D-01-0.198D+00 0.458D-01 0.113D+01
 Coeff:     -0.500D-05-0.256D-04-0.645D-04 0.558D-03 0.230D-02-0.877D-03
 Coeff:     -0.515D-02 0.275D-03 0.667D-02 0.331D-02-0.235D-01-0.534D-01
 Coeff:      0.702D-01 0.753D-01-0.573D-01-0.198D+00 0.458D-01 0.113D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.37D-08 MaxDP=5.24D-06 DE= 3.91D-11 OVMax= 5.31D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.45D-08    CP:  1.02D+00  1.05D+00  7.79D-01  1.42D+00  2.37D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00  2.68D+00  1.49D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.59D+00  1.30D+00  1.22D+00
 E= -2905.10028228755     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 5.74D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10028228755     IErMin=19 ErrMin= 5.74D-08
 ErrMax= 5.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-12 BMatP= 1.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.375D-05-0.137D-03-0.173D-03 0.300D-03 0.203D-02 0.704D-03
 Coeff-Com: -0.148D-02-0.458D-02 0.285D-02 0.787D-02-0.730D-02-0.377D-01
 Coeff-Com:  0.486D-02 0.460D-01 0.289D-01-0.617D-01-0.158D+00 0.110D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.375D-05-0.137D-03-0.173D-03 0.300D-03 0.203D-02 0.704D-03
 Coeff:     -0.148D-02-0.458D-02 0.285D-02 0.787D-02-0.730D-02-0.377D-01
 Coeff:      0.486D-02 0.460D-01 0.289D-01-0.617D-01-0.158D+00 0.110D+00
 Coeff:      0.107D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=3.64D-06 DE=-7.64D-11 OVMax= 1.46D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.00D-08    CP:  1.02D+00  1.05D+00  7.79D-01  1.42D+00  2.37D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00  2.68D+00  1.49D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.59D+00  1.31D+00  1.43D+00  1.18D+00
 E= -2905.10028228752     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 5.20D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10028228755     IErMin=20 ErrMin= 5.20D-08
 ErrMax= 5.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 3.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-05-0.414D-04-0.429D-04-0.428D-04 0.799D-04 0.467D-03
 Coeff-Com:  0.877D-03-0.169D-02-0.811D-03 0.184D-02 0.409D-02 0.205D-02
 Coeff-Com: -0.179D-01-0.531D-02 0.250D-01 0.351D-01-0.650D-01-0.289D+00
 Coeff-Com:  0.364D+00 0.946D+00
 Coeff:      0.278D-05-0.414D-04-0.429D-04-0.428D-04 0.799D-04 0.467D-03
 Coeff:      0.877D-03-0.169D-02-0.811D-03 0.184D-02 0.409D-02 0.205D-02
 Coeff:     -0.179D-01-0.531D-02 0.250D-01 0.351D-01-0.650D-01-0.289D+00
 Coeff:      0.364D+00 0.946D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.72D-09 MaxDP=2.03D-06 DE= 3.09D-11 OVMax= 8.50D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10028228737     Delta-E=        0.000000000147 Rises=F Damp=F
 DIIS: error= 4.43D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10028228755     IErMin=20 ErrMin= 4.43D-08
 ErrMax= 4.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-13 BMatP= 1.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-04 0.496D-04-0.124D-03-0.733D-03-0.857D-04 0.728D-03
 Coeff-Com:  0.126D-02-0.127D-02-0.248D-02 0.401D-02 0.151D-01-0.596D-02
 Coeff-Com: -0.196D-01-0.612D-02 0.332D-01 0.485D-01-0.107D+00-0.349D+00
 Coeff-Com:  0.203D+00 0.119D+01
 Coeff:      0.379D-04 0.496D-04-0.124D-03-0.733D-03-0.857D-04 0.728D-03
 Coeff:      0.126D-02-0.127D-02-0.248D-02 0.401D-02 0.151D-01-0.596D-02
 Coeff:     -0.196D-01-0.612D-02 0.332D-01 0.485D-01-0.107D+00-0.349D+00
 Coeff:      0.203D+00 0.119D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.85D-09 MaxDP=2.15D-06 DE= 1.47D-10 OVMax= 1.00D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.41D-09    CP:  1.00D+00
 E= -2905.10028228750     Delta-E=       -0.000000000127 Rises=F Damp=F
 DIIS: error= 3.69D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10028228755     IErMin=20 ErrMin= 3.69D-08
 ErrMax= 3.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-13 BMatP= 8.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.472D-05 0.381D-04 0.113D-03-0.164D-04-0.482D-03 0.258D-03
 Coeff-Com:  0.475D-03-0.784D-04-0.194D-02-0.337D-02 0.718D-02 0.496D-02
 Coeff-Com: -0.760D-02-0.180D-01 0.163D-01 0.129D+00-0.102D+00-0.403D+00
 Coeff-Com: -0.145D+00 0.152D+01
 Coeff:     -0.472D-05 0.381D-04 0.113D-03-0.164D-04-0.482D-03 0.258D-03
 Coeff:      0.475D-03-0.784D-04-0.194D-02-0.337D-02 0.718D-02 0.496D-02
 Coeff:     -0.760D-02-0.180D-01 0.163D-01 0.129D+00-0.102D+00-0.403D+00
 Coeff:     -0.145D+00 0.152D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.40D-09 MaxDP=1.27D-06 DE=-1.27D-10 OVMax= 1.15D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.03D-09    CP:  1.00D+00  1.40D+00
 E= -2905.10028228746     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 2.79D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10028228755     IErMin=20 ErrMin= 2.79D-08
 ErrMax= 2.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-13 BMatP= 4.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-04 0.147D-03-0.113D-03-0.953D-04-0.131D-03 0.333D-03
 Coeff-Com:  0.325D-03-0.166D-02-0.435D-02 0.276D-02 0.687D-02 0.127D-02
 Coeff-Com: -0.144D-01-0.194D-01 0.539D-01 0.174D+00-0.116D+00-0.661D+00
 Coeff-Com:  0.185D-01 0.156D+01
 Coeff:      0.245D-04 0.147D-03-0.113D-03-0.953D-04-0.131D-03 0.333D-03
 Coeff:      0.325D-03-0.166D-02-0.435D-02 0.276D-02 0.687D-02 0.127D-02
 Coeff:     -0.144D-01-0.194D-01 0.539D-01 0.174D+00-0.116D+00-0.661D+00
 Coeff:      0.185D-01 0.156D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.53D-09 MaxDP=5.29D-07 DE= 4.18D-11 OVMax= 1.27D-06

 Error on total polarization charges =  0.01647
 SCF Done:  E(UBHandHLYP) =  -2905.10028229     A.U. after   23 cycles
            NFock= 23  Conv=0.45D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900722673171D+03 PE=-1.118899597158D+04 EE= 3.225884540643D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Jul 23 22:08:11 2021, MaxMem=  4294967296 cpu:     10485.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10885119D+03


 **** Warning!!: The largest beta MO coefficient is  0.10879235D+03

 Leave Link  801 at Fri Jul 23 22:08:11 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 23 22:08:13 2021, MaxMem=  4294967296 cpu:        25.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 22:08:13 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 22:22:35 2021, MaxMem=  4294967296 cpu:     13735.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.62D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.44D+01 6.39D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.66D-01 8.19D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.63D-03 5.03D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.68D-05 6.22D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.29D-07 6.16D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.15D-09 4.10D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 5.21D-11 4.55D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.58D-13 3.07D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.37D-14 7.10D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.49D-16 1.88D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.90 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 23:52:01 2021, MaxMem=  4294967296 cpu:     83828.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Fri Jul 23 23:52:36 2021, MaxMem=  4294967296 cpu:       510.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 23:52:36 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 00:03:08 2021, MaxMem=  4294967296 cpu:      9462.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 6.82064817D-01 1.56887286D+00-3.99261465D+00
 Polarizability= 2.46267476D+02 2.86638970D+00 2.10578986D+02
                 5.69275108D-01 9.77123519D-01 1.96857859D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000886128    0.001546369   -0.001497153
      2        6           0.000159123    0.000201019    0.000464929
      3        6          -0.000001114    0.000114061   -0.000169650
      4        1           0.000011362   -0.000021747    0.000012175
      5        1           0.000018762   -0.000038965   -0.000020461
      6        1           0.000030633   -0.000015479    0.000037690
      7        6           0.000008686   -0.000026009   -0.000105619
      8        1           0.000069734   -0.000087043    0.000002811
      9        1          -0.000004346    0.000005481    0.000016659
     10        1           0.000053156    0.000009391    0.000004856
     11        6          -0.000748651   -0.000480147   -0.000523978
     12        8          -0.001578393    0.003566733   -0.001692770
     13        7           0.003104708    0.000809558   -0.001313677
     14        1          -0.000161515    0.000347068    0.000632183
     15        1           0.000181397   -0.000777898   -0.000346342
     16       29          -0.001442969   -0.005264917    0.004720819
     17        1          -0.000263725    0.000016538    0.000012048
     18        1           0.000070095    0.000078173    0.000278483
     19        1           0.000219803    0.000120713   -0.000016692
     20        6          -0.000238553    0.000068740   -0.000234567
     21        6           0.000582432   -0.000764377    0.000454129
     22        1           0.000023153   -0.000012484    0.000026762
     23        6          -0.000087801   -0.000134657   -0.000293635
     24        1           0.000044308   -0.000006195    0.000017747
     25        8          -0.002100260    0.001446214    0.000754952
     26        6           0.001141865    0.000019595   -0.001089364
     27        1          -0.000171310   -0.000020305   -0.000053451
     28        7          -0.002865575    0.004622616   -0.002381878
     29        6           0.003320474   -0.000312833   -0.001074542
     30        8          -0.001018567   -0.000046017   -0.000158477
     31        1           0.000195511   -0.000318109   -0.000234279
     32        1          -0.000154506   -0.000053266    0.000046122
     33       17           0.000029999   -0.001159288    0.002533404
     34        1          -0.000086722   -0.000011003    0.000099612
     35        1           0.000524000   -0.000337798   -0.000206749
     36        8           0.000354502   -0.000039439    0.001353611
     37        1           0.000145068    0.000096537   -0.000124087
     38        1           0.000370449    0.000822507   -0.000019203
     39        1           0.000203136   -0.000334624    0.000162119
     40        1           0.000947779   -0.003628714   -0.000074535
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005264917 RMS     0.001209727
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 00:03:09 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007630551 RMS     0.001376439
 Search for a local minimum.
 Step number   3 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13764D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00109   0.00190   0.00211   0.00237   0.00249
     Eigenvalues ---    0.00297   0.00303   0.00384   0.00391   0.00470
     Eigenvalues ---    0.00931   0.01189   0.01963   0.02029   0.02635
     Eigenvalues ---    0.02902   0.03252   0.03611   0.03677   0.03766
     Eigenvalues ---    0.03812   0.03987   0.04309   0.04392   0.04449
     Eigenvalues ---    0.04557   0.04587   0.04716   0.04755   0.04760
     Eigenvalues ---    0.04833   0.04841   0.04871   0.04918   0.04960
     Eigenvalues ---    0.05011   0.05089   0.05273   0.05349   0.05776
     Eigenvalues ---    0.05961   0.06078   0.06610   0.07556   0.08045
     Eigenvalues ---    0.08269   0.09050   0.09899   0.11143   0.12547
     Eigenvalues ---    0.12709   0.12738   0.13127   0.13131   0.13861
     Eigenvalues ---    0.13917   0.14502   0.14544   0.15085   0.15372
     Eigenvalues ---    0.15831   0.15901   0.16126   0.16165   0.17836
     Eigenvalues ---    0.18715   0.19225   0.19433   0.20087   0.20818
     Eigenvalues ---    0.21481   0.21732   0.25594   0.25953   0.26745
     Eigenvalues ---    0.28705   0.29090   0.29177   0.30900   0.31325
     Eigenvalues ---    0.32095   0.32194   0.34335   0.34465   0.34906
     Eigenvalues ---    0.34980   0.35031   0.35045   0.35232   0.35353
     Eigenvalues ---    0.35511   0.35575   0.35604   0.35616   0.36147
     Eigenvalues ---    0.36218   0.36341   0.36386   0.36392   0.37871
     Eigenvalues ---    0.40411   0.40552   0.46514   0.46914   0.47154
     Eigenvalues ---    0.47903   0.50304   0.51149   0.55020   0.55211
     Eigenvalues ---    0.84910   0.86161   1.17440   1.32410
 RFO step:  Lambda=-2.88663280D-03 EMin= 1.08719707D-03
 Quintic linear search produced a step of -0.00308.
 Maximum step size (   0.150) exceeded in Quadratic search.
    -- Step size scaled by   0.852
 Iteration  1 RMS(Cart)=  0.07955016 RMS(Int)=  0.00157589
 Iteration  2 RMS(Cart)=  0.00595561 RMS(Int)=  0.00011314
 Iteration  3 RMS(Cart)=  0.00000396 RMS(Int)=  0.00011312
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011312
 ITry= 1 IFail=0 DXMaxC= 3.21D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92284   0.00008   0.00001   0.00080   0.00081   2.92365
    R2        2.85366   0.00212   0.00001   0.00128   0.00129   2.85495
    R3        2.78715   0.00412   0.00002   0.00255   0.00257   2.78972
    R4        2.05049  -0.00011   0.00000  -0.00031  -0.00031   2.05018
    R5        2.88057  -0.00005   0.00000  -0.00014  -0.00014   2.88043
    R6        2.88476   0.00004   0.00000   0.00095   0.00095   2.88572
    R7        2.05292   0.00003   0.00000   0.00144   0.00144   2.05436
    R8        2.04896  -0.00001   0.00000  -0.00041  -0.00041   2.04855
    R9        2.04970  -0.00001   0.00000   0.00003   0.00003   2.04973
   R10        2.05300  -0.00005   0.00000  -0.00036  -0.00036   2.05264
   R11        2.05123   0.00011   0.00000   0.00031   0.00031   2.05154
   R12        2.05384  -0.00001   0.00000  -0.00017  -0.00017   2.05368
   R13        2.04975  -0.00003   0.00000  -0.00014  -0.00014   2.04961
   R14        2.29851  -0.00146  -0.00004  -0.00283  -0.00287   2.29564
   R15        2.45229  -0.00064   0.00005   0.00184   0.00189   2.45417
   R16        1.90396  -0.00001   0.00000   0.00014   0.00014   1.90410
   R17        1.90664   0.00051   0.00000   0.00128   0.00128   1.90792
   R18        3.85635  -0.00140  -0.00003  -0.02838  -0.02840   3.82796
   R19        3.81717  -0.00035  -0.00003  -0.00569  -0.00574   3.81143
   R20        4.53978   0.00273  -0.00024  -0.06890  -0.06914   4.47064
   R21        2.05639  -0.00004   0.00000   0.00022   0.00022   2.05661
   R22        2.04854   0.00017   0.00000   0.00032   0.00032   2.04887
   R23        2.05514   0.00006   0.00000  -0.00003  -0.00003   2.05512
   R24        2.88478   0.00019   0.00000   0.00095   0.00095   2.88573
   R25        2.04986  -0.00018   0.00000  -0.00028  -0.00028   2.04958
   R26        2.88656   0.00001   0.00000   0.00038   0.00039   2.88695
   R27        2.91412   0.00005   0.00001   0.00260   0.00261   2.91673
   R28        2.05527  -0.00003   0.00000  -0.00019  -0.00019   2.05509
   R29        2.04399   0.00000   0.00000  -0.00096  -0.00097   2.04302
   R30        2.05058  -0.00012   0.00000  -0.00019  -0.00019   2.05039
   R31        2.45703  -0.00226   0.00005  -0.00151  -0.00146   2.45557
   R32        1.81614   0.00030   0.00000   0.00037   0.00036   1.81650
   R33        2.77911   0.00210   0.00000   0.00707   0.00707   2.78618
   R34        2.86790  -0.00058   0.00002  -0.00063  -0.00061   2.86729
   R35        2.05741   0.00046   0.00000   0.00038   0.00038   2.05778
   R36        1.90848   0.00027   0.00000   0.00032   0.00032   1.90880
   R37        1.91234  -0.00368   0.00002  -0.00629  -0.00626   1.90607
   R38        2.29374   0.00099  -0.00004  -0.00108  -0.00112   2.29263
   R39        1.81651   0.00014   0.00000  -0.00004  -0.00004   1.81646
    A1        1.97143  -0.00156  -0.00004   0.00248   0.00242   1.97385
    A2        1.94087  -0.00334  -0.00002  -0.00866  -0.00868   1.93219
    A3        1.89436   0.00191   0.00001   0.00616   0.00615   1.90051
    A4        1.85013   0.00627   0.00010   0.00083   0.00094   1.85107
    A5        1.87194  -0.00223  -0.00001   0.00093   0.00091   1.87285
    A6        1.93417  -0.00105  -0.00004  -0.00164  -0.00167   1.93250
    A7        1.97603  -0.00006   0.00001   0.00143   0.00144   1.97747
    A8        1.91087  -0.00017   0.00001   0.00082   0.00083   1.91170
    A9        1.86037   0.00013  -0.00001   0.00182   0.00181   1.86218
   A10        1.91945   0.00019  -0.00001  -0.00142  -0.00143   1.91802
   A11        1.89348  -0.00005   0.00000  -0.00056  -0.00057   1.89291
   A12        1.90151  -0.00005   0.00000  -0.00215  -0.00216   1.89936
   A13        1.96491  -0.00001   0.00000   0.00021   0.00021   1.96511
   A14        1.90170  -0.00007   0.00000  -0.00075  -0.00075   1.90095
   A15        1.94642   0.00002   0.00000  -0.00082  -0.00082   1.94560
   A16        1.87622   0.00003   0.00000   0.00079   0.00079   1.87701
   A17        1.88837   0.00002   0.00000   0.00044   0.00044   1.88881
   A18        1.88326   0.00002   0.00000   0.00020   0.00020   1.88346
   A19        1.97795   0.00000   0.00001   0.00252   0.00252   1.98047
   A20        1.93150   0.00001   0.00000  -0.00050  -0.00050   1.93100
   A21        1.91234  -0.00004   0.00000  -0.00064  -0.00064   1.91170
   A22        1.88297   0.00001   0.00000  -0.00013  -0.00013   1.88284
   A23        1.86976   0.00000   0.00000  -0.00150  -0.00150   1.86826
   A24        1.88618   0.00002   0.00000   0.00014   0.00014   1.88632
   A25        2.13208   0.00544   0.00006   0.00251   0.00257   2.13465
   A26        2.00626  -0.00186  -0.00007  -0.00150  -0.00157   2.00469
   A27        2.14473  -0.00358   0.00002  -0.00099  -0.00098   2.14375
   A28        1.93619  -0.00260  -0.00007  -0.00563  -0.00596   1.93022
   A29        1.91736  -0.00219  -0.00002   0.00150   0.00160   1.91896
   A30        1.93944   0.00763   0.00026   0.00768   0.00784   1.94727
   A31        1.85580   0.00145   0.00000  -0.00202  -0.00192   1.85388
   A32        1.90610  -0.00369  -0.00009   0.00331   0.00330   1.90940
   A33        1.90692  -0.00090  -0.00010  -0.00532  -0.00535   1.90157
   A34        1.66586   0.00431  -0.00009   0.05228   0.05222   1.71808
   A35        1.61170   0.00242  -0.00004   0.04569   0.04567   1.65737
   A36        1.89067  -0.00003   0.00000   0.00094   0.00094   1.89160
   A37        1.97119   0.00024   0.00000   0.00382   0.00382   1.97502
   A38        1.87281  -0.00014   0.00000  -0.00228  -0.00228   1.87053
   A39        1.94012   0.00011   0.00000   0.00006   0.00006   1.94018
   A40        1.87911  -0.00010   0.00000  -0.00119  -0.00120   1.87791
   A41        1.90658  -0.00011   0.00000  -0.00164  -0.00164   1.90493
   A42        1.88857   0.00000   0.00000   0.00093   0.00093   1.88950
   A43        1.90010   0.00008   0.00000   0.00191   0.00192   1.90202
   A44        1.88722  -0.00010   0.00000  -0.00217  -0.00217   1.88505
   A45        1.90715   0.00004  -0.00001  -0.00315  -0.00316   1.90398
   A46        1.94053   0.00016   0.00001   0.00027   0.00028   1.94081
   A47        1.93908  -0.00019   0.00001   0.00226   0.00227   1.94135
   A48        1.92447   0.00004   0.00000  -0.00062  -0.00063   1.92384
   A49        1.96614   0.00007   0.00000   0.00195   0.00195   1.96809
   A50        1.91378  -0.00019   0.00000  -0.00226  -0.00225   1.91152
   A51        1.89143  -0.00001   0.00000   0.00052   0.00052   1.89195
   A52        1.88025   0.00006   0.00000  -0.00004  -0.00004   1.88020
   A53        1.88538   0.00003   0.00000   0.00043   0.00043   1.88581
   A54        1.92240   0.00056  -0.00003   0.00106   0.00103   1.92343
   A55        2.01377   0.00005  -0.00003  -0.00572  -0.00575   2.00802
   A56        2.02695  -0.00034  -0.00004  -0.00519  -0.00523   2.02173
   A57        1.89217   0.00015   0.00000   0.00066   0.00066   1.89284
   A58        1.84474   0.00035   0.00005   0.00482   0.00484   1.84958
   A59        1.85859  -0.00006   0.00000   0.00023   0.00021   1.85880
   A60        1.81037  -0.00016   0.00004   0.00683   0.00687   1.81724
   A61        1.96161   0.00116   0.00016   0.01563   0.01587   1.97748
   A62        1.81221  -0.00145   0.00002   0.00970   0.00961   1.82182
   A63        1.95195   0.00083  -0.00014  -0.00581  -0.00588   1.94607
   A64        1.93989   0.00020  -0.00005  -0.00501  -0.00466   1.93523
   A65        1.92913  -0.00067  -0.00001  -0.01098  -0.01143   1.91770
   A66        1.86366  -0.00016   0.00001  -0.00335  -0.00348   1.86017
   A67        2.03088   0.00020  -0.00005  -0.00306  -0.00312   2.02776
   A68        2.13299   0.00018   0.00000  -0.00050  -0.00050   2.13250
   A69        2.11874  -0.00038   0.00005   0.00365   0.00370   2.12244
   A70        1.93385  -0.00005  -0.00001  -0.00244  -0.00246   1.93140
   A71        3.27757   0.00673  -0.00014   0.09797   0.09789   3.37546
   A72        3.12880  -0.00081   0.00010  -0.00717  -0.00667   3.12213
    D1        0.81412  -0.00236  -0.00005   0.00554   0.00550   0.81962
    D2        2.96262  -0.00228  -0.00004   0.00531   0.00527   2.96790
    D3       -1.26632  -0.00235  -0.00004   0.00420   0.00417  -1.26215
    D4        2.89183   0.00228   0.00004   0.00222   0.00227   2.89409
    D5       -1.24285   0.00236   0.00004   0.00199   0.00204  -1.24081
    D6        0.81139   0.00228   0.00005   0.00088   0.00093   0.81232
    D7       -1.25937   0.00011  -0.00002  -0.00126  -0.00128  -1.26065
    D8        0.88914   0.00019  -0.00001  -0.00148  -0.00151   0.88763
    D9        2.94338   0.00012  -0.00001  -0.00259  -0.00262   2.94076
   D10        1.69934   0.00027  -0.00010   0.01477   0.01467   1.71401
   D11       -1.45824   0.00040  -0.00007   0.01608   0.01602  -1.44223
   D12       -0.43018   0.00110  -0.00012   0.02347   0.02336  -0.40683
   D13        2.69542   0.00123  -0.00009   0.02479   0.02471   2.72012
   D14       -2.49738   0.00023  -0.00012   0.02449   0.02436  -2.47302
   D15        0.62822   0.00036  -0.00009   0.02581   0.02571   0.65393
   D16        0.43800   0.00063  -0.00003   0.05601   0.05591   0.49391
   D17        2.48479  -0.00052  -0.00008   0.05105   0.05095   2.53575
   D18       -1.68607   0.00187  -0.00004   0.05039   0.05045  -1.63563
   D19        2.58694   0.00080  -0.00003   0.05443   0.05433   2.64127
   D20       -1.64946  -0.00034  -0.00008   0.04947   0.04937  -1.60008
   D21        0.46286   0.00205  -0.00004   0.04881   0.04887   0.51173
   D22       -1.67075   0.00117   0.00001   0.05517   0.05509  -1.61566
   D23        0.37604   0.00003  -0.00005   0.05020   0.05013   0.42617
   D24        2.48836   0.00242  -0.00001   0.04955   0.04962   2.53799
   D25       -1.12647  -0.00009   0.00001  -0.00063  -0.00062  -1.12709
   D26        3.07703  -0.00008   0.00001  -0.00125  -0.00124   3.07579
   D27        1.00002  -0.00007   0.00001  -0.00051  -0.00050   0.99952
   D28        3.01296   0.00003  -0.00001  -0.00165  -0.00166   3.01130
   D29        0.93327   0.00004  -0.00001  -0.00227  -0.00227   0.93100
   D30       -1.14374   0.00005  -0.00001  -0.00153  -0.00153  -1.14527
   D31        0.93481   0.00000   0.00000   0.00213   0.00213   0.93695
   D32       -1.14487   0.00002   0.00000   0.00152   0.00152  -1.14335
   D33        3.06130   0.00003   0.00000   0.00225   0.00226   3.06356
   D34        0.97922   0.00005   0.00000   0.00041   0.00041   0.97962
   D35       -1.13860   0.00002   0.00000  -0.00083  -0.00083  -1.13944
   D36        3.06636   0.00002   0.00000  -0.00029  -0.00030   3.06606
   D37       -3.12231  -0.00002   0.00001   0.00181   0.00182  -3.12049
   D38        1.04305  -0.00004   0.00001   0.00057   0.00058   1.04363
   D39       -1.03517  -0.00005   0.00001   0.00111   0.00112  -1.03405
   D40       -1.04910   0.00000   0.00000  -0.00101  -0.00101  -1.05010
   D41        3.11627  -0.00002   0.00000  -0.00225  -0.00225   3.11402
   D42        1.03805  -0.00002   0.00000  -0.00171  -0.00171   1.03634
   D43        3.11791   0.00002  -0.00003   0.00338   0.00335   3.12125
   D44       -0.03981   0.00024   0.00000   0.00474   0.00474  -0.03507
   D45        1.54696  -0.00024  -0.00008   0.03962   0.03930   1.58627
   D46       -0.59457   0.00050  -0.00010   0.03937   0.03934  -0.55523
   D47       -2.61778   0.00133   0.00000   0.04290   0.04278  -2.57500
   D48       -2.54489   0.00234  -0.00010   0.11962   0.11925  -2.42564
   D49        1.62214   0.00154  -0.00016   0.10005   0.10043   1.72257
   D50       -0.40917   0.00070  -0.00007   0.08104   0.08139  -0.32779
   D51        1.55389   0.00044  -0.00008   0.08737   0.08663   1.64052
   D52       -0.56227  -0.00036  -0.00014   0.06780   0.06781  -0.49445
   D53       -2.59358  -0.00120  -0.00004   0.04879   0.04877  -2.54481
   D54       -0.46167   0.00163  -0.00001   0.09642   0.09595  -0.36572
   D55       -2.57782   0.00083  -0.00007   0.07685   0.07712  -2.50070
   D56        1.67405  -0.00001   0.00003   0.05783   0.05808   1.73213
   D57        2.14459  -0.00031  -0.00001   0.04622   0.04653   2.19112
   D58        0.04640  -0.00026  -0.00005   0.03801   0.03749   0.08389
   D59       -1.95671   0.00035  -0.00001   0.03920   0.03896  -1.91775
   D60       -0.94859   0.00014  -0.00001   0.00127   0.00127  -0.94732
   D61       -3.01508   0.00002   0.00000   0.00022   0.00022  -3.01487
   D62        1.12148   0.00011   0.00000  -0.00065  -0.00065   1.12083
   D63       -3.07796  -0.00008   0.00000  -0.00276  -0.00277  -3.08073
   D64        1.13873  -0.00020   0.00000  -0.00382  -0.00381   1.13491
   D65       -1.00789  -0.00010   0.00000  -0.00468  -0.00469  -1.01258
   D66        1.13408   0.00005   0.00000  -0.00029  -0.00029   1.13379
   D67       -0.93241  -0.00008   0.00000  -0.00134  -0.00134  -0.93375
   D68       -3.07904   0.00002   0.00000  -0.00221  -0.00221  -3.08125
   D69       -3.09203  -0.00005   0.00001  -0.00147  -0.00146  -3.09349
   D70        1.07571  -0.00012   0.00001  -0.00302  -0.00301   1.07270
   D71       -1.02452  -0.00007   0.00000  -0.00328  -0.00327  -1.02779
   D72       -1.03276   0.00002   0.00000  -0.00105  -0.00105  -1.03381
   D73        3.13498  -0.00004   0.00000  -0.00260  -0.00260   3.13238
   D74        1.03476   0.00001  -0.00001  -0.00286  -0.00287   1.03189
   D75        1.11473   0.00013   0.00000  -0.00137  -0.00137   1.11336
   D76       -1.00072   0.00007   0.00001  -0.00292  -0.00291  -1.00363
   D77       -3.10094   0.00012   0.00000  -0.00318  -0.00318  -3.10412
   D78        1.42178  -0.00002   0.00003  -0.01022  -0.01018   1.41160
   D79       -0.75105  -0.00026   0.00003  -0.00716  -0.00714  -0.75819
   D80       -2.77960   0.00004   0.00000  -0.01314  -0.01314  -2.79274
   D81       -0.64910  -0.00006   0.00003  -0.01016  -0.01013  -0.65922
   D82       -2.82193  -0.00029   0.00003  -0.00711  -0.00709  -2.82902
   D83        1.43271   0.00000   0.00000  -0.01308  -0.01308   1.41962
   D84       -2.77727  -0.00010   0.00003  -0.00790  -0.00785  -2.78512
   D85        1.33309  -0.00033   0.00003  -0.00484  -0.00482   1.32827
   D86       -0.69546  -0.00004   0.00001  -0.01081  -0.01081  -0.70627
   D87       -3.09976   0.00015  -0.00001   0.00308   0.00306  -3.09669
   D88        0.00583   0.00006   0.00001   0.00582   0.00583   0.01167
   D89       -2.77127   0.00159  -0.00017   0.02971   0.02934  -2.74193
   D90       -0.74864   0.00064  -0.00007   0.04846   0.04849  -0.70014
   D91        1.31757   0.00014  -0.00010   0.03406   0.03408   1.35166
   D92       -0.50628   0.00147  -0.00021   0.02250   0.02208  -0.48420
   D93        1.51635   0.00052  -0.00011   0.04125   0.04123   1.55758
   D94       -2.70062   0.00002  -0.00014   0.02685   0.02682  -2.67380
   D95        1.41168   0.00141  -0.00014   0.03225   0.03190   1.44358
   D96       -2.84887   0.00046  -0.00004   0.05100   0.05105  -2.79782
   D97       -0.78266  -0.00004  -0.00007   0.03660   0.03664  -0.74602
   D98       -0.48270   0.00010  -0.00004  -0.04829  -0.04833  -0.53103
   D99        2.69457   0.00018  -0.00007  -0.05092  -0.05099   2.64359
   D100      -2.73999   0.00000  -0.00001  -0.04076  -0.04075  -2.78074
   D101       0.43729   0.00007  -0.00003  -0.04339  -0.04341   0.39388
   D102       1.59108   0.00000  -0.00004  -0.04557  -0.04562   1.54546
   D103      -1.51482   0.00008  -0.00006  -0.04820  -0.04828  -1.56311
         Item               Value     Threshold  Converged?
 Maximum Force            0.007631     0.000450     NO 
 RMS     Force            0.001376     0.000300     NO 
 Maximum Displacement     0.320538     0.001800     NO 
 RMS     Displacement     0.080712     0.001200     NO 
 Predicted change in Energy=-1.602662D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 00:03:14 2021, MaxMem=  4294967296 cpu:        79.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.905476   -0.236210   -0.746099
      2          6           0       -3.839631   -0.559665    0.444003
      3          6           0       -4.833953    0.554334    0.750107
      4          1           0       -4.349240    1.466282    1.079594
      5          1           0       -5.493173    0.228028    1.547264
      6          1           0       -5.446943    0.789093   -0.115329
      7          6           0       -4.587393   -1.861943    0.166840
      8          1           0       -3.931190   -2.702092   -0.038445
      9          1           0       -5.256664   -1.746255   -0.681535
     10          1           0       -5.184122   -2.128728    1.032352
     11          6           0       -2.306533    1.148675   -0.669910
     12          8           0       -1.187069    1.349300   -0.242961
     13          7           0       -1.765023   -1.172828   -0.784032
     14          1           0       -2.020660   -2.059133   -0.378586
     15          1           0       -1.508234   -1.364290   -1.741505
     16         29           0       -0.154960   -0.425713    0.192105
     17          1           0        4.280406   -0.589973    1.201079
     18          1           0        3.467204    1.499306    2.248498
     19          1           0        3.909581    2.411367    0.808259
     20          6           0        4.144151    1.531063    1.402179
     21          6           0        4.101126    0.264087    0.550803
     22          1           0        5.076205    1.205291   -1.131098
     23          6           0        5.208621    0.329998   -0.499437
     24          1           0        5.237814   -0.546174   -1.132124
     25          8           0        3.423667   -2.015312   -1.023083
     26          6           0        2.717066    0.080510   -0.107194
     27          1           0        5.145729    1.659857    1.797887
     28          7           0        1.569734    0.468966    0.733361
     29          6           0        2.407369   -1.314374   -0.617684
     30          8           0        1.269936   -1.732511   -0.674937
     31          1           0        3.127046   -2.863843   -1.363698
     32          1           0        6.170886    0.420870   -0.006433
     33         17           0       -0.605716   -1.315689    2.337235
     34          1           0       -3.201446   -0.699688    1.312876
     35          1           0       -3.477448   -0.290286   -1.666397
     36          8           0       -3.072927    2.099984   -1.110650
     37          1           0       -2.641311    2.953810   -1.017611
     38          1           0        2.673384    0.705208   -0.998045
     39          1           0        1.711591    0.181624    1.691273
     40          1           0        1.477475    1.473323    0.744798
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547129   0.000000
     3  C    2.565660   1.524260   0.000000
     4  H    2.883762   2.183606   1.084047   0.000000
     5  H    3.488725   2.138188   1.084669   1.749449   0.000000
     6  H    2.812147   2.171510   1.086208   1.758231   1.755320
     7  C    2.511037   1.527055   2.497877   3.459323   2.663454
     8  H    2.762867   2.197984   3.470029   4.335910   3.679655
     9  H    2.795083   2.163982   2.742443   3.774306   2.986850
    10  H    3.454958   2.148435   2.720497   3.690983   2.432066
    11  C    1.510776   2.551394   2.959314   2.708189   3.989752
    12  O    2.391634   3.339484   3.862372   3.429601   4.796321
    13  N    1.476254   2.487577   3.841224   4.137171   4.614807
    14  H    2.059372   2.496740   4.002346   4.469577   4.582396
    15  H    2.053213   3.295342   4.577079   4.903269   5.406590
    16  Cu   2.912297   3.695699   4.812986   4.686071   5.546201
    17  H    7.453425   8.155309   9.196975   8.872075   9.813858
    18  H    7.251943   7.802909   8.488071   7.903431   9.077237
    19  H    7.474671   8.307225   8.938755   8.317146   9.681161
    20  C    7.578627   8.308430   9.054587   8.499761   9.726097
    21  C    7.143160   7.984084   8.942014   8.551817   9.645974
    22  H    8.119938   9.224323  10.108111   9.684745  10.947165
    23  C    8.137568   9.140702  10.122498   9.753829  10.896227
    24  H    8.158325   9.213271  10.305067  10.042573  11.087497
    25  O    6.580272   7.551606   8.828113   8.772732   9.547214
    26  C    5.667582   6.610893   7.614286   7.298048   8.376575
    27  H    8.653834   9.353928  10.095250   9.524067  10.737746
    28  N    4.765877   5.513895   6.404278   6.012385   7.113730
    29  C    5.422661   6.381361   7.602609   7.500971   8.335740
    30  O    4.435995   5.360529   6.672171   6.699686   7.383870
    31  H    6.608873   7.557222   8.917937   8.978558   9.609450
    32  H    9.130127  10.068505  11.031621  10.627577  11.768663
    33  Cl   3.995137   3.822840   4.888144   4.830631   5.185976
    34  H    2.131146   1.087118   2.134094   2.462371   2.483466
    35  H    1.084908   2.158131   2.897064   3.374317   3.828762
    36  O    2.370388   3.174667   2.992100   2.612991   4.052939
    37  H    3.212433   3.989584   3.699998   3.086750   4.705484
    38  H    5.663340   6.789607   7.709663   7.362952   8.567319
    39  H    5.237621   5.737704   6.623356   6.225605   7.206352
    40  H    4.935133   5.700450   6.377985   5.836329   7.126335
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.801150   0.000000
     8  H    3.806809   1.085631   0.000000
     9  H    2.604763   1.086760   1.756152   0.000000
    10  H    3.146415   1.084606   1.745047   1.757543   0.000000
    11  C    3.209211   3.868629   4.226897   4.133283   4.681835
    12  O    4.298448   4.694915   4.897531   5.131902   5.449728
    13  N    4.225262   3.056929   2.754420   3.539899   3.987886
    14  H    4.463308   2.631443   2.044314   3.265179   3.464547
    15  H    4.774405   3.656592   3.249745   3.914098   4.668062
    16  Cu   5.438323   4.659384   4.415311   5.341766   5.375755
    17  H    9.912420   9.018060   8.569000   9.789634   9.590283
    18  H    9.249546   8.972615   8.810112   9.758311   9.459761
    19  H    9.540929   9.532637   9.399046  10.174741  10.166519
    20  C    9.738708   9.448725   9.230716  10.171431  10.027338
    21  C    9.585666   8.953089   8.582746   9.650305   9.600692
    22  H   10.580249  10.221434   9.879003  10.755553  11.003205
    23  C   10.672364  10.060339   9.640655  10.670810  10.788921
    24  H   10.815768   9.997663   9.482339  10.572478  10.761328
    25  O    9.347537   8.100403   7.452188   8.691214   8.850521
    26  C    8.194705   7.563289   7.207420   8.200446   8.282999
    27  H   10.799228  10.478409  10.236658  11.223142  11.029290
    28  N    7.075063   6.607897   6.396207   7.314975   7.242374
    29  C    8.146604   7.059887   6.514493   7.676458   7.811308
    30  O    7.196396   5.918923   5.328877   6.526618   6.687802
    31  H    9.402960   7.928362   7.183394   8.485337   8.680839
    32  H   11.624173  10.999174  10.573829  11.650799  11.683995
    33  Cl   5.820881   4.567577   4.315639   5.561446   4.829653
    34  H    3.049343   2.141281   2.523532   3.049081   2.460051
    35  H    2.729429   2.657601   2.944982   2.501082   3.684542
    36  O    2.888780   4.429724   4.994614   4.443692   5.189567
    37  H    3.656730   5.327441   5.883177   5.389214   6.041558
    38  H    8.168594   7.788845   7.493392   8.306354   8.596168
    39  H    7.407931   6.795385   6.568768   7.609436   7.302243
    40  H    7.011102   6.945550   6.877588   7.599259   7.578544
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214800   0.000000
    13  N    2.386553   2.643467   0.000000
    14  H    3.233670   3.511507   1.007607   0.000000
    15  H    2.846153   3.116464   1.009630   1.613361   0.000000
    16  Cu   2.801970   2.098857   2.025667   2.544520   2.539906
    17  H    7.064790   5.978236   6.389647   6.660120   6.539626
    18  H    6.478896   5.281299   6.611561   7.048454   6.991086
    19  H    6.513022   5.311204   6.898041   7.520753   7.078813
    20  C    6.786096   5.582242   6.856302   7.352925   7.086273
    21  C    6.582609   5.456442   6.185322   6.613424   6.274648
    22  H    7.397346   6.327569   7.251090   7.847817   7.094377
    23  C    7.561537   6.481481   7.139411   7.614791   7.037718
    24  H    7.746182   6.757407   7.039431   7.452671   6.822743
    25  O    6.555207   5.760911   5.262075   5.482517   5.026292
    26  C    5.166640   4.107374   4.702986   5.205551   4.755163
    27  H    7.866864   6.660768   7.902462   8.362120   8.120836
    28  N    4.178113   3.054203   4.014795   4.529750   4.354271
    29  C    5.318855   4.489494   4.178105   4.496584   4.073992
    30  O    4.592645   3.964976   3.088061   3.320019   2.998563
    31  H    6.790097   6.133368   5.208443   5.302535   4.886431
    32  H    8.534433   7.420069   8.131616   8.566816   8.072556
    33  Cl   4.243677   3.754671   3.332673   3.151263   4.177681
    34  H    2.854602   3.267521   2.585381   2.470504   3.554983
    35  H    2.105857   3.155986   2.118926   2.628594   2.244311
    36  O    1.298692   2.207458   3.539575   4.352176   3.853237
    37  H    1.868551   2.299860   4.225113   5.091478   4.522596
    38  H    5.010380   3.985988   4.824134   5.482641   4.724561
    39  H    4.759800   3.675181   4.477557   4.820270   4.953896
    40  H    4.052840   2.844441   4.455696   5.096781   4.811258
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.551646   0.000000
    18  H    4.588521   2.474565   0.000000
    19  H    4.994914   3.049567   1.761205   0.000000
    20  C    4.876023   2.134900   1.084215   1.087520   0.000000
    21  C    4.326518   1.088310   2.193124   2.171126   1.527063
    22  H    5.637032   3.048822   3.754597   2.564515   2.718887
    23  C    5.460524   2.144687   3.457016   2.780229   2.488332
    24  H    5.554287   2.522377   4.329856   3.778404   3.454520
    25  O    4.100010   2.777137   4.801841   4.815124   4.356348
    26  C    2.931616   2.145963   2.850434   2.773633   2.533551
    27  H    5.918230   2.483284   1.745358   1.752768   1.084589
    28  N    2.016923   2.947516   2.637732   3.041942   2.864085
    29  C    2.830372   2.709413   4.153919   4.262758   3.897790
    30  O    2.118917   3.726628   4.880481   5.132185   4.819381
    31  H    4.374536   3.616463   5.674569   5.758264   5.291481
    32  H    6.385331   2.460448   3.682070   3.120786   2.706358
    33  Cl   2.365761   5.068698   4.951843   6.051168   5.616010
    34  H    3.257648   7.483491   7.083915   7.778175   7.677371
    35  H    3.809369   8.276262   8.170510   8.245668   8.415595
    36  O    4.073186   8.164034   7.376856   7.248075   7.663171
    37  H    4.366523   8.086479   7.077924   6.822187   7.343166
    38  H    3.270316   3.015984   3.435227   2.775230   2.933645
    39  H    2.469894   2.726621   2.264721   3.253095   2.796767
    40  H    2.564498   3.510243   2.494155   2.607507   2.747116
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159962   0.000000
    23  C    1.527708   1.087505   0.000000
    24  H    2.186510   1.758905   1.081121   0.000000
    25  O    2.851619   3.621441   2.993450   2.336961   0.000000
    26  C    1.543465   2.806965   2.534550   2.792380   2.393869
    27  H    2.143499   2.964863   2.655217   3.668790   4.942695
    28  N    2.546222   4.039025   3.844554   4.238556   3.562837
    29  C    2.593398   3.706075   3.250377   2.977616   1.299432
    30  O    3.674844   4.829746   4.449492   4.166590   2.199941
    31  H    3.794482   4.517873   3.909031   3.143335   0.961253
    32  H    2.149186   1.754570   1.085019   1.752991   3.809957
    33  Cl   5.276495   7.118210   6.675441   6.839259   5.293123
    34  H    7.405213   8.838635   8.664523   8.787645   7.147007
    35  H    7.915686   8.699901   8.786030   8.735371   7.142476
    36  O    7.589334   8.198125   8.490610   8.721871   7.690843
    37  H    7.426641   7.913928   8.293029   8.622274   7.840674
    38  H    2.152201   2.457913   2.610904   2.856613   2.822195
    39  H    2.649028   4.509357   4.129218   4.575534   3.889147
    40  H    2.895416   4.067147   4.095944   4.662762   4.368483
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.467287   0.000000
    28  N    1.474381   3.916526   0.000000
    29  C    1.517305   4.709527   2.388987   0.000000
    30  O    2.388213   5.713562   2.630529   1.213206   0.000000
    31  H    3.227398   5.876611   4.234441   1.864222   2.281044
    32  H    3.472013   2.416941   4.660494   4.189124   5.394744
    33  Cl   4.354939   6.497992   3.238826   4.220218   3.572814
    34  H    6.136293   8.687809   4.946287   5.963532   5.001138
    35  H    6.398484   9.495446   5.639978   6.064621   5.059709
    36  O    6.213631   8.729239   5.254988   6.475685   5.808470
    37  H    6.147919   8.380892   5.193578   6.623180   6.113663
    38  H    1.088931   3.852413   2.066790   2.072233   2.831349
    39  H    2.062932   3.740300   1.010091   2.837851   3.075373
    40  H    2.049976   3.820979   1.008650   3.239184   3.512277
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.679366   0.000000
    33  Cl   5.479708   7.377721   0.000000
    34  H    7.203987   9.530836   2.857724   0.000000
    35  H    7.094657   9.815884   5.032630   3.019909   0.000000
    36  O    7.946274   9.459747   5.444434   3.705152   2.487143
    37  H    8.199927   9.224592   5.798902   4.369549   3.412360
    38  H    3.616301   3.646460   5.095157   6.467435   6.266612
    39  H    4.539959   4.777527   2.833572   5.005780   6.198610
    40  H    5.096847   4.868276   3.828072   5.190086   5.785796
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961232   0.000000
    38  H    5.914234   5.770838   0.000000
    39  H    5.867068   5.828449   2.903725   0.000000
    40  H    4.953943   4.718297   2.248933   1.618367   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.34D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.835672    0.139180   -0.892345
      2          6           0       -3.771309   -0.315058    0.253019
      3          6           0       -4.755467    0.763291    0.691159
      4          1           0       -4.262396    1.625543    1.125393
      5          1           0       -5.416642    0.350448    1.445423
      6          1           0       -5.367332    1.104260   -0.139027
      7          6           0       -4.530789   -1.568818   -0.174969
      8          1           0       -3.882220   -2.384307   -0.479811
      9          1           0       -5.199960   -1.347615   -1.002210
     10          1           0       -5.128877   -1.931202    0.654090
     11          6           0       -2.224503    1.500067   -0.653803
     12          8           0       -1.102846    1.639033   -0.208482
     13          7           0       -1.703532   -0.796096   -1.043492
     14          1           0       -1.966494   -1.721991   -0.745428
     15          1           0       -1.449499   -0.874885   -2.017458
     16         29           0       -0.085886   -0.183843    0.010876
     17          1           0        4.348984   -0.504666    0.983749
     18          1           0        3.555329    1.452599    2.273205
     19          1           0        4.004101    2.525152    0.950301
     20          6           0        4.231589    1.578657    1.435170
     21          6           0        4.176491    0.421976    0.439693
     22          1           0        5.157931    1.547541   -1.120856
     23          6           0        5.283355    0.602426   -0.597700
     24          1           0        5.304148   -0.192771   -1.329856
     25          8           0        3.477288   -1.648836   -1.391858
     26          6           0        2.790141    0.329605   -0.232458
     27          1           0        5.234699    1.651018    1.841207
     28          7           0        1.647201    0.625504    0.650679
     29          6           0        2.467637   -0.992203   -0.904044
     30          8           0        1.326512   -1.390816   -1.008024
     31          1           0        3.172847   -2.448418   -1.830027
     32          1           0        6.246928    0.625935   -0.099464
     33         17           0       -0.542059   -1.317970    2.036336
     34          1           0       -3.133415   -0.562587    1.097795
     35          1           0       -3.409118    0.199515   -1.811336
     36          8           0       -2.983000    2.503470   -0.977013
     37          1           0       -2.543798    3.336503   -0.784336
     38          1           0        2.750959    1.055870   -1.042874
     39          1           0        1.787592    0.225408    1.567466
     40          1           0        1.563780    1.622176    0.781298
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6380147      0.1717007      0.1639547
 Leave Link  202 at Sat Jul 24 00:03:14 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2154.3458060644 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2763
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     201
 GePol: Fraction of low-weight points (<1% of avg)   =       7.27%
 GePol: Cavity surface area                          =    368.466 Ang**2
 GePol: Cavity volume                                =    399.353 Ang**3
 Leave Link  301 at Sat Jul 24 00:03:14 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.05D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   588   588   588   588   588 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 00:03:18 2021, MaxMem=  4294967296 cpu:        55.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 00:03:18 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998914   -0.046540    0.001211    0.002025 Ang=  -5.34 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75124163553    
 Leave Link  401 at Sat Jul 24 00:03:26 2021, MaxMem=  4294967296 cpu:       122.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22902507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2744.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.01D-15 for   1992    679.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for    475.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.53D-09 for   2266   2213.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.13D-14 for    124.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.21D-15 for   2136    151.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    124.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.82D-16 for   2463    265.
 E= -2905.07199919190    
 DIIS: error= 3.52D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.07199919190     IErMin= 1 ErrMin= 3.52D-03
 ErrMax= 3.52D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-02 BMatP= 7.55D-02
 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.460 Goal=   None    Shift=    0.000
 Gap=     0.459 Goal=   None    Shift=    0.000
 GapD=    0.459 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.70D-03 MaxDP=3.21D-01              OVMax= 3.18D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.61D-03    CP:  1.02D+00
 E= -2905.10042294203     Delta-E=       -0.028423750125 Rises=F Damp=F
 DIIS: error= 8.00D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10042294203     IErMin= 2 ErrMin= 8.00D-04
 ErrMax= 8.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 7.55D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.00D-03
 Coeff-Com: -0.864D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.857D-01 0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.43D-04 MaxDP=3.00D-02 DE=-2.84D-02 OVMax= 8.15D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.71D-04    CP:  1.02D+00  1.08D+00
 E= -2905.10140452220     Delta-E=       -0.000981580170 Rises=F Damp=F
 DIIS: error= 5.49D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10140452220     IErMin= 3 ErrMin= 5.49D-04
 ErrMax= 5.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 2.54D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.49D-03
 Coeff-Com: -0.592D-01 0.490D+00 0.570D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.589D-01 0.487D+00 0.572D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.46D-04 MaxDP=3.78D-02 DE=-9.82D-04 OVMax= 5.25D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.79D-05    CP:  1.03D+00  1.09D+00  8.62D-01
 E= -2905.10163643192     Delta-E=       -0.000231909726 Rises=F Damp=F
 DIIS: error= 3.39D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10163643192     IErMin= 4 ErrMin= 3.39D-04
 ErrMax= 3.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 1.43D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03
 Coeff-Com: -0.175D-01 0.905D-01 0.289D+00 0.638D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.174D-01 0.902D-01 0.288D+00 0.639D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.13D-05 MaxDP=4.11D-03 DE=-2.32D-04 OVMax= 2.22D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.91D-05    CP:  1.03D+00  1.09D+00  8.91D-01  9.93D-01
 E= -2905.10168117713     Delta-E=       -0.000044745205 Rises=F Damp=F
 DIIS: error= 1.95D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10168117713     IErMin= 5 ErrMin= 1.95D-04
 ErrMax= 1.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-05 BMatP= 2.53D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03
 Coeff-Com:  0.247D-02-0.499D-01 0.476D-01 0.326D+00 0.674D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.246D-02-0.498D-01 0.475D-01 0.326D+00 0.674D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.84D-05 MaxDP=3.24D-03 DE=-4.47D-05 OVMax= 2.55D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.03D+00  1.09D+00  9.08D-01  1.03D+00  1.12D+00
 E= -2905.10170948596     Delta-E=       -0.000028308829 Rises=F Damp=F
 DIIS: error= 1.83D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10170948596     IErMin= 6 ErrMin= 1.83D-04
 ErrMax= 1.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 5.48D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03
 Coeff-Com:  0.253D-02-0.238D-01-0.161D-01 0.271D-02 0.190D+00 0.845D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.253D-02-0.238D-01-0.161D-01 0.271D-02 0.190D+00 0.845D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=3.55D-03 DE=-2.83D-05 OVMax= 2.69D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.43D-06    CP:  1.03D+00  1.09D+00  9.24D-01  1.07D+00  1.22D+00
                    CP:  1.11D+00
 E= -2905.10173255862     Delta-E=       -0.000023072665 Rises=F Damp=F
 DIIS: error= 1.69D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10173255862     IErMin= 7 ErrMin= 1.69D-04
 ErrMax= 1.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 1.71D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
 Coeff-Com: -0.744D-03 0.265D-01-0.351D-01-0.230D+00-0.421D+00 0.241D+00
 Coeff-Com:  0.142D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.743D-03 0.265D-01-0.350D-01-0.230D+00-0.420D+00 0.240D+00
 Coeff:      0.142D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.88D-05 MaxDP=2.03D-03 DE=-2.31D-05 OVMax= 5.69D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.69D-06    CP:  1.03D+00  1.09D+00  9.26D-01  1.09D+00  1.55D+00
                    CP:  1.71D+00  2.11D+00
 E= -2905.10177368065     Delta-E=       -0.000041122030 Rises=F Damp=F
 DIIS: error= 1.37D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10177368065     IErMin= 8 ErrMin= 1.37D-04
 ErrMax= 1.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-06 BMatP= 1.30D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
 Coeff-Com: -0.316D-02 0.383D-01 0.108D-01-0.808D-01-0.344D+00-0.913D+00
 Coeff-Com:  0.518D+00 0.177D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.315D-02 0.382D-01 0.108D-01-0.806D-01-0.344D+00-0.912D+00
 Coeff:      0.517D+00 0.177D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.21D-05 MaxDP=3.15D-03 DE=-4.11D-05 OVMax= 1.04D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  1.03D+00  1.09D+00  9.33D-01  1.12D+00  2.02D+00
                    CP:  2.62D+00  3.00D+00  2.52D+00
 E= -2905.10182731647     Delta-E=       -0.000053635824 Rises=F Damp=F
 DIIS: error= 8.45D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10182731647     IErMin= 9 ErrMin= 8.45D-05
 ErrMax= 8.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-06 BMatP= 9.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-02 0.375D-03 0.416D-01 0.145D+00 0.175D+00-0.854D+00
 Coeff-Com: -0.880D+00 0.111D+01 0.126D+01
 Coeff:     -0.139D-02 0.375D-03 0.416D-01 0.145D+00 0.175D+00-0.854D+00
 Coeff:     -0.880D+00 0.111D+01 0.126D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.54D-05 MaxDP=5.25D-03 DE=-5.36D-05 OVMax= 1.11D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.65D-05    CP:  1.03D+00  1.09D+00  9.45D-01  1.13D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00
 E= -2905.10185678162     Delta-E=       -0.000029465145 Rises=F Damp=F
 DIIS: error= 2.89D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10185678162     IErMin=10 ErrMin= 2.89D-05
 ErrMax= 2.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 4.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.808D-03-0.162D-01 0.117D-01 0.794D-01 0.204D+00 0.281D-01
 Coeff-Com: -0.492D+00-0.282D+00 0.467D+00 0.998D+00
 Coeff:      0.808D-03-0.162D-01 0.117D-01 0.794D-01 0.204D+00 0.281D-01
 Coeff:     -0.492D+00-0.282D+00 0.467D+00 0.998D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=1.32D-03 DE=-2.95D-05 OVMax= 4.31D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.13D-06    CP:  1.03D+00  1.09D+00  9.52D-01  1.12D+00  2.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
 E= -2905.10186060037     Delta-E=       -0.000003818753 Rises=F Damp=F
 DIIS: error= 8.84D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10186060037     IErMin=11 ErrMin= 8.84D-06
 ErrMax= 8.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 1.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-03-0.831D-03-0.230D-02-0.162D-01-0.316D-02 0.644D-01
 Coeff-Com:  0.106D+00-0.135D+00-0.141D+00 0.103D-01 0.112D+01
 Coeff:      0.169D-03-0.831D-03-0.230D-02-0.162D-01-0.316D-02 0.644D-01
 Coeff:      0.106D+00-0.135D+00-0.141D+00 0.103D-01 0.112D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=6.51D-04 DE=-3.82D-06 OVMax= 9.26D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.82D-06    CP:  1.03D+00  1.09D+00  9.55D-01  1.12D+00  2.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.15D+00
 E= -2905.10186086771     Delta-E=       -0.000000267337 Rises=F Damp=F
 DIIS: error= 4.63D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10186086771     IErMin=12 ErrMin= 4.63D-06
 ErrMax= 4.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 1.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.246D-02-0.114D-02-0.164D-01-0.270D-01-0.207D-01
 Coeff-Com:  0.108D+00 0.319D-01-0.108D+00-0.179D+00 0.439D+00 0.771D+00
 Coeff:     -0.105D-03 0.246D-02-0.114D-02-0.164D-01-0.270D-01-0.207D-01
 Coeff:      0.108D+00 0.319D-01-0.108D+00-0.179D+00 0.439D+00 0.771D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=3.01D-04 DE=-2.67D-07 OVMax= 2.71D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.62D-07    CP:  1.03D+00  1.09D+00  9.55D-01  1.12D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.25D+00  1.14D+00
 E= -2905.10186091028     Delta-E=       -0.000000042566 Rises=F Damp=F
 DIIS: error= 4.07D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10186091028     IErMin=13 ErrMin= 4.07D-06
 ErrMax= 4.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 5.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-04 0.364D-03 0.267D-03 0.451D-03-0.176D-02-0.163D-01
 Coeff-Com:  0.396D-03 0.233D-01 0.330D-02-0.207D-01-0.609D-01 0.123D+00
 Coeff-Com:  0.949D+00
 Coeff:     -0.337D-04 0.364D-03 0.267D-03 0.451D-03-0.176D-02-0.163D-01
 Coeff:      0.396D-03 0.233D-01 0.330D-02-0.207D-01-0.609D-01 0.123D+00
 Coeff:      0.949D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.66D-07 MaxDP=6.69D-05 DE=-4.26D-08 OVMax= 9.74D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.59D-07    CP:  1.03D+00  1.09D+00  9.56D-01  1.12D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.24D+00  1.20D+00  1.39D+00
 E= -2905.10186092789     Delta-E=       -0.000000017614 Rises=F Damp=F
 DIIS: error= 3.70D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10186092789     IErMin=14 ErrMin= 3.70D-06
 ErrMax= 3.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-09 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-04-0.673D-03 0.225D-03 0.395D-02 0.669D-02 0.731D-02
 Coeff-Com: -0.245D-01-0.106D-01 0.251D-01 0.454D-01-0.131D+00-0.241D+00
 Coeff-Com: -0.307D-01 0.135D+01
 Coeff:      0.324D-04-0.673D-03 0.225D-03 0.395D-02 0.669D-02 0.731D-02
 Coeff:     -0.245D-01-0.106D-01 0.251D-01 0.454D-01-0.131D+00-0.241D+00
 Coeff:     -0.307D-01 0.135D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.47D-07 MaxDP=1.09D-04 DE=-1.76D-08 OVMax= 1.25D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.26D-07    CP:  1.03D+00  1.09D+00  9.56D-01  1.12D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.25D+00  1.24D+00  1.59D+00  1.49D+00
 E= -2905.10186094804     Delta-E=       -0.000000020153 Rises=F Damp=F
 DIIS: error= 3.17D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10186094804     IErMin=15 ErrMin= 3.17D-06
 ErrMax= 3.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 8.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-04-0.940D-04-0.189D-03-0.173D-02 0.455D-03 0.115D-01
 Coeff-Com:  0.665D-02-0.183D-01-0.614D-02 0.677D-02 0.520D-01-0.744D-01
 Coeff-Com: -0.775D+00-0.312D-01 0.183D+01
 Coeff:      0.142D-04-0.940D-04-0.189D-03-0.173D-02 0.455D-03 0.115D-01
 Coeff:      0.665D-02-0.183D-01-0.614D-02 0.677D-02 0.520D-01-0.744D-01
 Coeff:     -0.775D+00-0.312D-01 0.183D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.91D-07 MaxDP=6.20D-05 DE=-2.02D-08 OVMax= 2.09D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.60D-07    CP:  1.03D+00  1.09D+00  9.56D-01  1.11D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.25D+00  1.29D+00  2.00D+00  2.56D+00  1.91D+00
 E= -2905.10186097321     Delta-E=       -0.000000025166 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10186097321     IErMin=16 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 5.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-04 0.469D-03-0.375D-03-0.326D-02-0.535D-02-0.386D-03
 Coeff-Com:  0.187D-01 0.145D-02-0.215D-01-0.314D-01 0.155D+00 0.198D+00
 Coeff-Com: -0.315D+00-0.129D+01 0.804D+00 0.149D+01
 Coeff:     -0.161D-04 0.469D-03-0.375D-03-0.326D-02-0.535D-02-0.386D-03
 Coeff:      0.187D-01 0.145D-02-0.215D-01-0.314D-01 0.155D+00 0.198D+00
 Coeff:     -0.315D+00-0.129D+01 0.804D+00 0.149D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.78D-07 MaxDP=1.64D-04 DE=-2.52D-08 OVMax= 2.46D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.02D-07    CP:  1.03D+00  1.09D+00  9.56D-01  1.11D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.26D+00  1.29D+00  2.31D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00
 E= -2905.10186099012     Delta-E=       -0.000000016907 Rises=F Damp=F
 DIIS: error= 9.25D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10186099012     IErMin=17 ErrMin= 9.25D-07
 ErrMax= 9.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 3.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-04 0.263D-03-0.318D-03-0.778D-03-0.403D-02-0.897D-03
 Coeff-Com:  0.612D-02 0.635D-02-0.103D-01-0.181D-01 0.607D-01 0.127D+00
 Coeff-Com:  0.130D+00-0.546D+00-0.289D+00 0.559D+00 0.981D+00
 Coeff:     -0.109D-04 0.263D-03-0.318D-03-0.778D-03-0.403D-02-0.897D-03
 Coeff:      0.612D-02 0.635D-02-0.103D-01-0.181D-01 0.607D-01 0.127D+00
 Coeff:      0.130D+00-0.546D+00-0.289D+00 0.559D+00 0.981D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.10D-07 MaxDP=5.02D-05 DE=-1.69D-08 OVMax= 1.06D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.03D+00  1.09D+00  9.56D-01  1.12D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.27D+00  1.28D+00  2.35D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  1.49D+00
 E= -2905.10186099324     Delta-E=       -0.000000003127 Rises=F Damp=F
 DIIS: error= 3.69D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10186099324     IErMin=18 ErrMin= 3.69D-07
 ErrMax= 3.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 1.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.516D-06-0.441D-04-0.455D-04 0.919D-03-0.268D-03 0.415D-03
 Coeff-Com: -0.456D-02 0.282D-02 0.345D-02 0.267D-02-0.333D-01-0.159D-01
 Coeff-Com:  0.180D+00 0.254D+00-0.461D+00-0.332D+00 0.491D+00 0.912D+00
 Coeff:      0.516D-06-0.441D-04-0.455D-04 0.919D-03-0.268D-03 0.415D-03
 Coeff:     -0.456D-02 0.282D-02 0.345D-02 0.267D-02-0.333D-01-0.159D-01
 Coeff:      0.180D+00 0.254D+00-0.461D+00-0.332D+00 0.491D+00 0.912D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=2.87D-05 DE=-3.13D-09 OVMax= 5.26D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.11D-08    CP:  1.03D+00  1.09D+00  9.56D-01  1.12D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.27D+00  1.27D+00  2.36D+00  3.00D+00  3.00D+00
                    CP:  2.70D+00  1.76D+00  1.45D+00
 E= -2905.10186099381     Delta-E=       -0.000000000567 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10186099381     IErMin=19 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-11 BMatP= 3.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.699D-06-0.448D-04 0.744D-04 0.318D-03 0.719D-03-0.248D-03
 Coeff-Com: -0.215D-02 0.653D-04 0.312D-02 0.311D-02-0.220D-01-0.250D-01
 Coeff-Com:  0.291D-01 0.158D+00-0.878D-01-0.176D+00-0.149D-01 0.309D+00
 Coeff-Com:  0.825D+00
 Coeff:      0.699D-06-0.448D-04 0.744D-04 0.318D-03 0.719D-03-0.248D-03
 Coeff:     -0.215D-02 0.653D-04 0.312D-02 0.311D-02-0.220D-01-0.250D-01
 Coeff:      0.291D-01 0.158D+00-0.878D-01-0.176D+00-0.149D-01 0.309D+00
 Coeff:      0.825D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.50D-08 MaxDP=1.39D-05 DE=-5.67D-10 OVMax= 1.12D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.19D-08    CP:  1.03D+00  1.09D+00  9.56D-01  1.12D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.27D+00  1.27D+00  2.38D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  1.84D+00  1.52D+00  1.15D+00
 E= -2905.10186099384     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 6.04D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10186099384     IErMin=20 ErrMin= 6.04D-08
 ErrMax= 6.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-12 BMatP= 5.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-06-0.250D-05 0.176D-04-0.455D-04 0.147D-03-0.134D-03
 Coeff-Com:  0.154D-03-0.249D-03 0.622D-04 0.207D-03 0.734D-03-0.127D-02
 Coeff-Com: -0.144D-01-0.109D-01 0.367D-01 0.206D-01-0.513D-01-0.725D-01
 Coeff-Com:  0.675D-01 0.102D+01
 Coeff:      0.132D-06-0.250D-05 0.176D-04-0.455D-04 0.147D-03-0.134D-03
 Coeff:      0.154D-03-0.249D-03 0.622D-04 0.207D-03 0.734D-03-0.127D-02
 Coeff:     -0.144D-01-0.109D-01 0.367D-01 0.206D-01-0.513D-01-0.725D-01
 Coeff:      0.675D-01 0.102D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=2.08D-06 DE=-2.64D-11 OVMax= 2.17D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10186099365     Delta-E=        0.000000000189 Rises=F Damp=F
 DIIS: error= 5.23D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10186099384     IErMin=20 ErrMin= 5.23D-08
 ErrMax= 5.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 5.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.741D-05-0.138D-04-0.657D-04-0.122D-03 0.509D-04 0.439D-03
 Coeff-Com: -0.657D-04-0.659D-03-0.530D-03 0.485D-02 0.486D-02-0.885D-02
 Coeff-Com: -0.355D-01 0.267D-01 0.417D-01-0.894D-02-0.880D-01-0.166D+00
 Coeff-Com:  0.287D+00 0.942D+00
 Coeff:      0.741D-05-0.138D-04-0.657D-04-0.122D-03 0.509D-04 0.439D-03
 Coeff:     -0.657D-04-0.659D-03-0.530D-03 0.485D-02 0.486D-02-0.885D-02
 Coeff:     -0.355D-01 0.267D-01 0.417D-01-0.894D-02-0.880D-01-0.166D+00
 Coeff:      0.287D+00 0.942D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.63D-09 MaxDP=1.66D-06 DE= 1.89D-10 OVMax= 1.08D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.59D-09    CP:  1.00D+00
 E= -2905.10186099366     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 4.47D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10186099384     IErMin=20 ErrMin= 4.47D-08
 ErrMax= 4.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 2.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.616D-05 0.183D-04-0.439D-04 0.438D-04-0.777D-04 0.959D-04
 Coeff-Com: -0.252D-04-0.609D-04-0.466D-04 0.659D-03 0.466D-02 0.132D-02
 Coeff-Com: -0.108D-01-0.446D-02 0.166D-01 0.185D-01-0.308D-01-0.319D+00
 Coeff-Com:  0.434D-01 0.128D+01
 Coeff:     -0.616D-05 0.183D-04-0.439D-04 0.438D-04-0.777D-04 0.959D-04
 Coeff:     -0.252D-04-0.609D-04-0.466D-04 0.659D-03 0.466D-02 0.132D-02
 Coeff:     -0.108D-01-0.446D-02 0.166D-01 0.185D-01-0.308D-01-0.319D+00
 Coeff:      0.434D-01 0.128D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.24D-09 MaxDP=1.86D-06 DE=-1.27D-11 OVMax= 1.34D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.61D-09    CP:  1.00D+00  1.70D+00
 E= -2905.10186099357     Delta-E=        0.000000000094 Rises=F Damp=F
 DIIS: error= 3.72D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10186099384     IErMin=20 ErrMin= 3.72D-08
 ErrMax= 3.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-13 BMatP= 1.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.556D-05 0.122D-05 0.192D-04-0.378D-04 0.196D-04 0.150D-03
 Coeff-Com:  0.531D-04-0.187D-02-0.162D-02 0.421D-02 0.148D-01-0.132D-01
 Coeff-Com: -0.186D-01 0.715D-02 0.454D-01 0.771D-01-0.192D+00-0.518D+00
 Coeff-Com:  0.113D+00 0.148D+01
 Coeff:     -0.556D-05 0.122D-05 0.192D-04-0.378D-04 0.196D-04 0.150D-03
 Coeff:      0.531D-04-0.187D-02-0.162D-02 0.421D-02 0.148D-01-0.132D-01
 Coeff:     -0.186D-01 0.715D-02 0.454D-01 0.771D-01-0.192D+00-0.518D+00
 Coeff:      0.113D+00 0.148D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.52D-09 MaxDP=1.54D-06 DE= 9.37D-11 OVMax= 1.72D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.55D-09    CP:  1.00D+00  1.89D+00  1.38D+00
 E= -2905.10186099351     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 2.73D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10186099384     IErMin=20 ErrMin= 2.73D-08
 ErrMax= 2.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-13 BMatP= 8.64D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-04 0.571D-05-0.340D-04-0.406D-04 0.854D-04 0.144D-03
 Coeff-Com: -0.737D-03-0.101D-02 0.167D-03 0.495D-02-0.174D-02-0.373D-02
 Coeff-Com: -0.300D-02 0.464D-02 0.295D-01 0.147D+00-0.145D+00-0.902D+00
 Coeff-Com:  0.363D+00 0.151D+01
 Coeff:      0.253D-04 0.571D-05-0.340D-04-0.406D-04 0.854D-04 0.144D-03
 Coeff:     -0.737D-03-0.101D-02 0.167D-03 0.495D-02-0.174D-02-0.373D-02
 Coeff:     -0.300D-02 0.464D-02 0.295D-01 0.147D+00-0.145D+00-0.902D+00
 Coeff:      0.363D+00 0.151D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.55D-09 MaxDP=5.73D-07 DE= 5.46D-11 OVMax= 2.06D-06

 Error on total polarization charges =  0.01644
 SCF Done:  E(UBHandHLYP) =  -2905.10186099     A.U. after   24 cycles
            NFock= 24  Conv=0.65D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900713981674D+03 PE=-1.118301570322D+04 EE= 3.222854054485D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Sat Jul 24 00:18:12 2021, MaxMem=  4294967296 cpu:     13231.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11986482D+03


 **** Warning!!: The largest beta MO coefficient is  0.12038890D+03

 Leave Link  801 at Sat Jul 24 00:18:12 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 00:18:15 2021, MaxMem=  4294967296 cpu:        50.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 00:18:16 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 00:34:02 2021, MaxMem=  4294967296 cpu:     14084.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 1.80D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.46D+01 5.29D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.78D-01 7.62D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.65D-03 8.71D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.33D-05 5.49D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.65D-07 5.64D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.42D-09 3.96D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.70D-11 4.42D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.08D-13 2.80D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.49D-15 4.57D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.09D-15 2.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.87D-15
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.82 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 02:09:30 2021, MaxMem=  4294967296 cpu:     85734.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Sat Jul 24 02:10:04 2021, MaxMem=  4294967296 cpu:       506.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 02:10:05 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 02:20:42 2021, MaxMem=  4294967296 cpu:      9532.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.04500706D-01 1.90964356D+00-3.76217586D+00
 Polarizability= 2.44821669D+02 3.90767097D+00 2.09781594D+02
                -1.62873779D-01 1.06013867D+00 1.98853314D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000035446    0.000638230   -0.000726509
      2        6          -0.000029205    0.000187735    0.000079116
      3        6           0.000030720    0.000023223   -0.000041280
      4        1           0.000005909   -0.000030802   -0.000019415
      5        1          -0.000001608    0.000031860   -0.000023275
      6        1          -0.000000532    0.000025434   -0.000030019
      7        6          -0.000021959   -0.000034290   -0.000030877
      8        1           0.000019659    0.000040006    0.000046146
      9        1          -0.000010901    0.000016414    0.000012927
     10        1          -0.000004495    0.000005613    0.000014833
     11        6          -0.000022192   -0.000351234   -0.000278013
     12        8          -0.000571751    0.000299299   -0.000292547
     13        7           0.000410656    0.000226399    0.000407240
     14        1          -0.000383165    0.000090831    0.000025047
     15        1           0.000427867   -0.000438348    0.000171612
     16       29          -0.000009491   -0.001356053    0.001166601
     17        1          -0.000107837    0.000098962   -0.000094065
     18        1           0.000061158   -0.000046063    0.000106054
     19        1           0.000018878   -0.000019202   -0.000014747
     20        6          -0.000056354   -0.000001601   -0.000091380
     21        6           0.000089572   -0.000272787    0.000141482
     22        1           0.000007113    0.000007440   -0.000042393
     23        6          -0.000016526   -0.000055638   -0.000038559
     24        1           0.000026088   -0.000022638    0.000029349
     25        8          -0.000350348    0.000219919    0.000094902
     26        6           0.000335428    0.000240287   -0.000234176
     27        1          -0.000033037   -0.000003204   -0.000009255
     28        7          -0.000511858    0.000803441   -0.000617518
     29        6           0.000709160   -0.000236935   -0.000525865
     30        8          -0.000540479    0.000591092   -0.000314153
     31        1           0.000128314   -0.000016900    0.000064035
     32        1          -0.000029953   -0.000009657    0.000017827
     33       17           0.000060884   -0.000269104    0.000618284
     34        1           0.000023712    0.000165284   -0.000170643
     35        1           0.000030310   -0.000279165   -0.000083592
     36        8          -0.000093905    0.000118318    0.000333104
     37        1           0.000035510   -0.000014261   -0.000088813
     38        1           0.000206700    0.000483530    0.000043682
     39        1           0.000273136   -0.000332758    0.000146543
     40        1          -0.000069731   -0.000522676    0.000248311
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001356053 RMS     0.000301065
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 24 02:20:42 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002087275 RMS     0.000358518
 Search for a local minimum.
 Step number   4 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .35852D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.58D-03 DEPred=-1.60D-03 R= 9.85D-01
 TightC=F SS=  1.41D+00  RLast= 3.85D-01 DXNew= 2.5227D-01 1.1559D+00
 Trust test= 9.85D-01 RLast= 3.85D-01 DXMaxT set to 2.52D-01
 ITU=  1  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00147   0.00032   0.00161   0.00178   0.00239
     Eigenvalues ---    0.00280   0.00313   0.00335   0.00351   0.00451
     Eigenvalues ---    0.00876   0.00991   0.01995   0.02000   0.02135
     Eigenvalues ---    0.02627   0.03526   0.03545   0.03713   0.03759
     Eigenvalues ---    0.03780   0.03882   0.04245   0.04347   0.04404
     Eigenvalues ---    0.04462   0.04573   0.04656   0.04728   0.04755
     Eigenvalues ---    0.04774   0.04827   0.04851   0.04882   0.04938
     Eigenvalues ---    0.04995   0.05074   0.05090   0.05342   0.05804
     Eigenvalues ---    0.05946   0.06048   0.06496   0.07511   0.07777
     Eigenvalues ---    0.08208   0.09018   0.09443   0.10158   0.11163
     Eigenvalues ---    0.12678   0.12727   0.13119   0.13125   0.13747
     Eigenvalues ---    0.13890   0.14511   0.14623   0.15003   0.15365
     Eigenvalues ---    0.15823   0.15874   0.15942   0.15983   0.17920
     Eigenvalues ---    0.18585   0.19082   0.19475   0.19991   0.20602
     Eigenvalues ---    0.21432   0.21821   0.25621   0.25903   0.26752
     Eigenvalues ---    0.28447   0.28744   0.29134   0.31062   0.31468
     Eigenvalues ---    0.31990   0.32161   0.34161   0.34256   0.34847
     Eigenvalues ---    0.34909   0.34996   0.35059   0.35219   0.35300
     Eigenvalues ---    0.35363   0.35551   0.35588   0.35657   0.36119
     Eigenvalues ---    0.36224   0.36304   0.36371   0.36468   0.37535
     Eigenvalues ---    0.39747   0.41034   0.46783   0.47028   0.47480
     Eigenvalues ---    0.47927   0.50216   0.50894   0.54965   0.55082
     Eigenvalues ---    0.85380   0.86373   1.04369   1.07353
 Eigenvalue     1 is  -1.47D-03 should be greater than     0.000000 Eigenvector:
                          D49       D52       D55       D48       D50
   1                   -0.26042  -0.25439  -0.25143  -0.24461  -0.23981
                          D51       D54       D53       D56       D45
   1                   -0.23859  -0.23562  -0.23378  -0.23082  -0.13750
 RFO step:  Lambda=-1.75188295D-03 EMin=-1.46538429D-03
 Quintic linear search produced a step of  0.28595.
 Iteration  1 RMS(Cart)=  0.21534515 RMS(Int)=  0.01047857
 Iteration  2 RMS(Cart)=  0.02728367 RMS(Int)=  0.00017884
 Iteration  3 RMS(Cart)=  0.00028662 RMS(Int)=  0.00014400
 Iteration  4 RMS(Cart)=  0.00000006 RMS(Int)=  0.00014400
 ITry= 1 IFail=0 DXMaxC= 8.96D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92365  -0.00021   0.00023  -0.00446  -0.00423   2.91942
    R2        2.85495  -0.00022   0.00037   0.00026   0.00063   2.85558
    R3        2.78972   0.00102   0.00073  -0.00350  -0.00277   2.78695
    R4        2.05018   0.00007  -0.00009   0.00021   0.00012   2.05030
    R5        2.88043   0.00000  -0.00004   0.00145   0.00141   2.88185
    R6        2.88572  -0.00003   0.00027  -0.00136  -0.00108   2.88463
    R7        2.05436  -0.00014   0.00041  -0.00003   0.00038   2.05474
    R8        2.04855  -0.00003  -0.00012   0.00007  -0.00004   2.04851
    R9        2.04973  -0.00003   0.00001  -0.00033  -0.00032   2.04940
   R10        2.05264   0.00003  -0.00010   0.00031   0.00021   2.05285
   R11        2.05154  -0.00003   0.00009  -0.00018  -0.00009   2.05146
   R12        2.05368   0.00000  -0.00005  -0.00002  -0.00006   2.05362
   R13        2.04961   0.00002  -0.00004   0.00021   0.00017   2.04978
   R14        2.29564  -0.00058  -0.00082  -0.00174  -0.00256   2.29308
   R15        2.45417   0.00003   0.00054   0.00202   0.00256   2.45673
   R16        1.90410   0.00003   0.00004  -0.00031  -0.00027   1.90383
   R17        1.90792   0.00003   0.00037   0.00032   0.00068   1.90861
   R18        3.82796   0.00021  -0.00812  -0.00185  -0.00995   3.81801
   R19        3.81143   0.00020  -0.00164   0.00569   0.00403   3.81546
   R20        4.47064   0.00065  -0.01977  -0.05657  -0.07634   4.39430
   R21        2.05661  -0.00015   0.00006  -0.00141  -0.00134   2.05526
   R22        2.04887   0.00004   0.00009   0.00042   0.00052   2.04938
   R23        2.05512  -0.00001  -0.00001  -0.00015  -0.00016   2.05496
   R24        2.88573  -0.00007   0.00027  -0.00045  -0.00017   2.88556
   R25        2.04958  -0.00003  -0.00008   0.00005  -0.00003   2.04955
   R26        2.88695   0.00002   0.00011  -0.00003   0.00009   2.88704
   R27        2.91673  -0.00008   0.00075  -0.00142  -0.00067   2.91605
   R28        2.05509   0.00003  -0.00005   0.00001  -0.00005   2.05504
   R29        2.04302   0.00001  -0.00028   0.00063   0.00035   2.04338
   R30        2.05039  -0.00002  -0.00005  -0.00001  -0.00006   2.05033
   R31        2.45557  -0.00033  -0.00042   0.00205   0.00163   2.45720
   R32        1.81650  -0.00004   0.00010  -0.00052  -0.00041   1.81609
   R33        2.78618   0.00062   0.00202   0.00117   0.00319   2.78936
   R34        2.86729  -0.00026  -0.00017   0.00131   0.00114   2.86843
   R35        2.05778   0.00023   0.00011   0.00058   0.00069   2.05847
   R36        1.90880   0.00027   0.00009  -0.00001   0.00008   1.90888
   R37        1.90607  -0.00051  -0.00179   0.00111  -0.00068   1.90539
   R38        2.29263   0.00032  -0.00032  -0.00199  -0.00231   2.29032
   R39        1.81646   0.00000  -0.00001  -0.00035  -0.00036   1.81610
    A1        1.97385  -0.00067   0.00069  -0.01268  -0.01196   1.96189
    A2        1.93219   0.00021  -0.00248   0.01248   0.00992   1.94211
    A3        1.90051   0.00024   0.00176   0.00195   0.00370   1.90421
    A4        1.85107   0.00082   0.00027  -0.00960  -0.00931   1.84175
    A5        1.87285  -0.00016   0.00026   0.00715   0.00742   1.88026
    A6        1.93250  -0.00047  -0.00048   0.00035  -0.00015   1.93235
    A7        1.97747  -0.00022   0.00041  -0.01159  -0.01117   1.96630
    A8        1.91170   0.00020   0.00024   0.00712   0.00735   1.91905
    A9        1.86218  -0.00005   0.00052   0.00437   0.00489   1.86707
   A10        1.91802   0.00002  -0.00041   0.00083   0.00044   1.91846
   A11        1.89291   0.00007  -0.00016   0.00269   0.00254   1.89545
   A12        1.89936  -0.00001  -0.00062  -0.00324  -0.00388   1.89548
   A13        1.96511  -0.00004   0.00006   0.00026   0.00032   1.96544
   A14        1.90095   0.00006  -0.00022   0.00302   0.00281   1.90376
   A15        1.94560   0.00000  -0.00023  -0.00168  -0.00191   1.94368
   A16        1.87701   0.00000   0.00023  -0.00008   0.00014   1.87715
   A17        1.88881   0.00000   0.00013  -0.00162  -0.00150   1.88731
   A18        1.88346  -0.00001   0.00006   0.00014   0.00019   1.88365
   A19        1.98047  -0.00006   0.00072   0.00107   0.00179   1.98226
   A20        1.93100   0.00000  -0.00014   0.00114   0.00099   1.93200
   A21        1.91170  -0.00002  -0.00018  -0.00258  -0.00276   1.90894
   A22        1.88284   0.00005  -0.00004   0.00227   0.00223   1.88508
   A23        1.86826   0.00002  -0.00043  -0.00190  -0.00233   1.86593
   A24        1.88632   0.00000   0.00004  -0.00010  -0.00006   1.88626
   A25        2.13465   0.00055   0.00073  -0.00290  -0.00216   2.13249
   A26        2.00469  -0.00018  -0.00045  -0.00001  -0.00046   2.00422
   A27        2.14375  -0.00038  -0.00028   0.00293   0.00265   2.14640
   A28        1.93022  -0.00053  -0.00170   0.01106   0.00873   1.93896
   A29        1.91896  -0.00078   0.00046  -0.00835  -0.00782   1.91113
   A30        1.94727   0.00209   0.00224   0.00311   0.00504   1.95231
   A31        1.85388   0.00036  -0.00055   0.00064   0.00050   1.85438
   A32        1.90940  -0.00078   0.00094   0.00290   0.00395   1.91336
   A33        1.90157  -0.00045  -0.00153  -0.00976  -0.01107   1.89050
   A34        1.71808   0.00089   0.01493  -0.03800  -0.02304   1.69504
   A35        1.65737   0.00020   0.01306  -0.01919  -0.00612   1.65125
   A36        1.89160   0.00005   0.00027   0.00057   0.00084   1.89244
   A37        1.97502   0.00002   0.00109  -0.00291  -0.00182   1.97320
   A38        1.87053  -0.00004  -0.00065  -0.00036  -0.00101   1.86952
   A39        1.94018  -0.00002   0.00002   0.00166   0.00168   1.94186
   A40        1.87791   0.00001  -0.00034  -0.00001  -0.00035   1.87757
   A41        1.90493  -0.00002  -0.00047   0.00109   0.00062   1.90555
   A42        1.88950  -0.00002   0.00027  -0.00086  -0.00060   1.88890
   A43        1.90202   0.00000   0.00055  -0.00290  -0.00235   1.89967
   A44        1.88505  -0.00002  -0.00062   0.00211   0.00148   1.88653
   A45        1.90398   0.00005  -0.00090   0.00364   0.00274   1.90673
   A46        1.94081   0.00005   0.00008   0.00187   0.00195   1.94276
   A47        1.94135  -0.00006   0.00065  -0.00394  -0.00329   1.93805
   A48        1.92384   0.00006  -0.00018   0.00177   0.00158   1.92543
   A49        1.96809  -0.00001   0.00056  -0.00254  -0.00198   1.96611
   A50        1.91152  -0.00005  -0.00064   0.00125   0.00061   1.91213
   A51        1.89195  -0.00001   0.00015  -0.00006   0.00008   1.89203
   A52        1.88020   0.00001  -0.00001   0.00052   0.00050   1.88071
   A53        1.88581   0.00000   0.00012  -0.00087  -0.00075   1.88506
   A54        1.92343   0.00020   0.00030  -0.00018   0.00012   1.92355
   A55        2.00802   0.00007  -0.00164   0.00377   0.00211   2.01013
   A56        2.02173   0.00028  -0.00150   0.00145  -0.00006   2.02166
   A57        1.89284  -0.00004   0.00019  -0.00347  -0.00328   1.88956
   A58        1.84958  -0.00019   0.00138   0.00440   0.00577   1.85536
   A59        1.85880   0.00006   0.00006  -0.00538  -0.00532   1.85348
   A60        1.81724  -0.00022   0.00197  -0.00196   0.00001   1.81726
   A61        1.97748   0.00020   0.00454   0.00840   0.01275   1.99022
   A62        1.82182  -0.00079   0.00275  -0.00730  -0.00442   1.81740
   A63        1.94607   0.00062  -0.00168   0.00221   0.00084   1.94691
   A64        1.93523   0.00051  -0.00133   0.00512   0.00370   1.93893
   A65        1.91770  -0.00047  -0.00327  -0.00797  -0.01177   1.90594
   A66        1.86017  -0.00007  -0.00100  -0.00066  -0.00130   1.85887
   A67        2.02776   0.00023  -0.00089  -0.00112  -0.00201   2.02575
   A68        2.13250   0.00054  -0.00014   0.00273   0.00258   2.13508
   A69        2.12244  -0.00078   0.00106  -0.00149  -0.00044   2.12200
   A70        1.93140   0.00000  -0.00070  -0.00026  -0.00096   1.93044
   A71        3.37546   0.00109   0.02799  -0.05720  -0.02917   3.34629
   A72        3.12213  -0.00061  -0.00191  -0.02940  -0.03101   3.09112
    D1        0.81962  -0.00040   0.00157   0.03358   0.03516   0.85478
    D2        2.96790  -0.00039   0.00151   0.03180   0.03330   3.00120
    D3       -1.26215  -0.00032   0.00119   0.03414   0.03536  -1.22680
    D4        2.89409   0.00035   0.00065   0.02155   0.02218   2.91627
    D5       -1.24081   0.00036   0.00058   0.01978   0.02032  -1.22049
    D6        0.81232   0.00042   0.00027   0.02212   0.02237   0.83470
    D7       -1.26065   0.00005  -0.00037   0.03126   0.03091  -1.22975
    D8        0.88763   0.00007  -0.00043   0.02948   0.02904   0.91667
    D9        2.94076   0.00013  -0.00075   0.03182   0.03110   2.97186
   D10        1.71401   0.00027   0.00419  -0.05986  -0.05562   1.65839
   D11       -1.44223   0.00036   0.00458  -0.05854  -0.05391  -1.49614
   D12       -0.40683  -0.00015   0.00668  -0.06125  -0.05463  -0.46145
   D13        2.72012  -0.00006   0.00706  -0.05994  -0.05292   2.66720
   D14       -2.47302   0.00006   0.00697  -0.06031  -0.05334  -2.52636
   D15        0.65393   0.00015   0.00735  -0.05899  -0.05164   0.60229
   D16        0.49391   0.00054   0.01599   0.08313   0.09899   0.59290
   D17        2.53575   0.00019   0.01457   0.08547   0.10004   2.63579
   D18       -1.63563   0.00047   0.01443   0.06953   0.08412  -1.55150
   D19        2.64127   0.00038   0.01554   0.06888   0.08426   2.72553
   D20       -1.60008   0.00002   0.01412   0.07122   0.08531  -1.51477
   D21        0.51173   0.00031   0.01397   0.05528   0.06939   0.58112
   D22       -1.61566   0.00042   0.01575   0.07211   0.08772  -1.52794
   D23        0.42617   0.00006   0.01433   0.07445   0.08877   0.51495
   D24        2.53799   0.00035   0.01419   0.05851   0.07286   2.61084
   D25       -1.12709   0.00009  -0.00018   0.00486   0.00468  -1.12241
   D26        3.07579   0.00009  -0.00035   0.00278   0.00243   3.07822
   D27        0.99952   0.00007  -0.00014   0.00170   0.00156   1.00108
   D28        3.01130  -0.00002  -0.00047   0.00321   0.00273   3.01403
   D29        0.93100  -0.00002  -0.00065   0.00113   0.00047   0.93147
   D30       -1.14527  -0.00005  -0.00044   0.00005  -0.00039  -1.14567
   D31        0.93695  -0.00005   0.00061   0.00504   0.00565   0.94260
   D32       -1.14335  -0.00006   0.00043   0.00296   0.00340  -1.13996
   D33        3.06356  -0.00008   0.00064   0.00188   0.00253   3.06609
   D34        0.97962   0.00008   0.00012   0.03213   0.03225   1.01187
   D35       -1.13944   0.00005  -0.00024   0.02758   0.02733  -1.11210
   D36        3.06606   0.00006  -0.00009   0.02862   0.02853   3.09459
   D37       -3.12049  -0.00005   0.00052   0.02295   0.02347  -3.09702
   D38        1.04363  -0.00008   0.00017   0.01839   0.01856   1.06219
   D39       -1.03405  -0.00007   0.00032   0.01943   0.01975  -1.01430
   D40       -1.05010   0.00003  -0.00029   0.02477   0.02449  -1.02561
   D41        3.11402   0.00001  -0.00064   0.02021   0.01958   3.13360
   D42        1.03634   0.00001  -0.00049   0.02125   0.02077   1.05711
   D43        3.12125   0.00003   0.00096   0.00722   0.00817   3.12942
   D44       -0.03507   0.00013   0.00136   0.00849   0.00984  -0.02523
   D45        1.58627   0.00036   0.01124   0.15714   0.16804   1.75430
   D46       -0.55523   0.00017   0.01125   0.13901   0.15066  -0.40457
   D47       -2.57500   0.00042   0.01223   0.14209   0.15405  -2.42095
   D48       -2.42564   0.00120   0.03410   0.18967   0.22388  -2.20175
   D49        1.72257   0.00100   0.02872   0.20179   0.23071   1.95328
   D50       -0.32779   0.00081   0.02327   0.20537   0.22948  -0.09831
   D51        1.64052   0.00032   0.02477   0.18932   0.21335   1.85387
   D52       -0.49445   0.00013   0.01939   0.20144   0.22017  -0.27428
   D53       -2.54481  -0.00007   0.01395   0.20502   0.21894  -2.32587
   D54       -0.36572   0.00077   0.02744   0.18863   0.21598  -0.14974
   D55       -2.50070   0.00057   0.02205   0.20075   0.22280  -2.27790
   D56        1.73213   0.00038   0.01661   0.20433   0.22157   1.95370
   D57        2.19112   0.00027   0.01330   0.05669   0.07011   2.26124
   D58        0.08389   0.00005   0.01072   0.05054   0.06137   0.14526
   D59       -1.91775   0.00028   0.01114   0.05431   0.06493  -1.85282
   D60       -0.94732   0.00006   0.00036   0.01441   0.01478  -0.93255
   D61       -3.01487   0.00005   0.00006   0.01633   0.01639  -2.99847
   D62        1.12083   0.00006  -0.00019   0.01755   0.01736   1.13818
   D63       -3.08073   0.00000  -0.00079   0.01453   0.01374  -3.06699
   D64        1.13491  -0.00001  -0.00109   0.01645   0.01536   1.15028
   D65       -1.01258   0.00000  -0.00134   0.01767   0.01633  -0.99625
   D66        1.13379   0.00002  -0.00008   0.01285   0.01277   1.14655
   D67       -0.93375   0.00000  -0.00038   0.01476   0.01438  -0.91937
   D68       -3.08125   0.00001  -0.00063   0.01598   0.01535  -3.06590
   D69       -3.09349  -0.00003  -0.00042  -0.00382  -0.00423  -3.09772
   D70        1.07270  -0.00005  -0.00086  -0.00326  -0.00411   1.06859
   D71       -1.02779  -0.00002  -0.00094  -0.00136  -0.00229  -1.03008
   D72       -1.03381  -0.00003  -0.00030  -0.00443  -0.00473  -1.03854
   D73        3.13238  -0.00005  -0.00074  -0.00387  -0.00461   3.12777
   D74        1.03189  -0.00001  -0.00082  -0.00197  -0.00279   1.02911
   D75        1.11336   0.00003  -0.00039  -0.00218  -0.00257   1.11079
   D76       -1.00363   0.00001  -0.00083  -0.00162  -0.00246  -1.00609
   D77       -3.10412   0.00005  -0.00091   0.00028  -0.00063  -3.10475
   D78        1.41160  -0.00003  -0.00291   0.01783   0.01492   1.42652
   D79       -0.75819  -0.00008  -0.00204   0.00683   0.00479  -0.75341
   D80       -2.79274   0.00006  -0.00376   0.01088   0.00712  -2.78561
   D81       -0.65922  -0.00003  -0.00290   0.01649   0.01359  -0.64563
   D82       -2.82902  -0.00007  -0.00203   0.00549   0.00346  -2.82556
   D83        1.41962   0.00006  -0.00374   0.00954   0.00579   1.42542
   D84       -2.78512  -0.00009  -0.00225   0.01326   0.01102  -2.77410
   D85        1.32827  -0.00013  -0.00138   0.00226   0.00089   1.32916
   D86       -0.70627   0.00001  -0.00309   0.00631   0.00322  -0.70305
   D87       -3.09669   0.00005   0.00088  -0.01400  -0.01313  -3.10982
   D88        0.01167  -0.00019   0.00167  -0.00988  -0.00821   0.00346
   D89       -2.74193   0.00085   0.00839   0.00452   0.01277  -2.72915
   D90       -0.70014   0.00033   0.01387   0.00419   0.01805  -0.68209
   D91        1.35166   0.00026   0.00975   0.00156   0.01143   1.36309
   D92       -0.48420   0.00112   0.00631   0.01299   0.01918  -0.46502
   D93        1.55758   0.00060   0.01179   0.01266   0.02446   1.58204
   D94       -2.67380   0.00052   0.00767   0.01003   0.01784  -2.65597
   D95        1.44358   0.00081   0.00912   0.01042   0.01940   1.46299
   D96       -2.79782   0.00029   0.01460   0.01009   0.02468  -2.77314
   D97       -0.74602   0.00022   0.01048   0.00746   0.01806  -0.72796
   D98       -0.53103   0.00015  -0.01382   0.06466   0.05084  -0.48019
   D99        2.64359   0.00036  -0.01458   0.06047   0.04590   2.68948
   D100      -2.78074   0.00001  -0.01165   0.05473   0.04308  -2.73766
   D101       0.39388   0.00022  -0.01241   0.05055   0.03814   0.43201
   D102       1.54546   0.00011  -0.01305   0.05980   0.04675   1.59221
   D103      -1.56311   0.00032  -0.01381   0.05561   0.04180  -1.52130
         Item               Value     Threshold  Converged?
 Maximum Force            0.002087     0.000450     NO 
 RMS     Force            0.000359     0.000300     NO 
 Maximum Displacement     0.895616     0.001800     NO 
 RMS     Displacement     0.232675     0.001200     NO 
 Predicted change in Energy=-1.815978D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 02:20:48 2021, MaxMem=  4294967296 cpu:        87.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.890801   -0.344443   -0.754355
      2          6           0       -3.811451   -0.462464    0.480618
      3          6           0       -4.779887    0.708930    0.605601
      4          1           0       -4.273262    1.652454    0.773529
      5          1           0       -5.437979    0.536216    1.450123
      6          1           0       -5.396105    0.809547   -0.283355
      7          6           0       -4.587776   -1.775743    0.428029
      8          1           0       -3.951932   -2.654474    0.383018
      9          1           0       -5.250304   -1.796010   -0.433145
     10          1           0       -5.194768   -1.870971    1.321931
     11          6           0       -2.241957    1.016084   -0.861229
     12          8           0       -1.131941    1.238849   -0.424551
     13          7           0       -1.776986   -1.308648   -0.685565
     14          1           0       -2.064995   -2.163998   -0.237895
     15          1           0       -1.491612   -1.561391   -1.620853
     16         29           0       -0.177040   -0.542070    0.281160
     17          1           0        4.318321   -0.690945    1.036170
     18          1           0        3.497452    1.150543    2.458232
     19          1           0        3.812336    2.312696    1.171954
     20          6           0        4.119342    1.358925    1.594552
     21          6           0        4.077680    0.249650    0.546023
     22          1           0        4.936265    1.488950   -1.002341
     23          6           0        5.129091    0.530437   -0.526229
     24          1           0        5.156349   -0.232033   -1.292469
     25          8           0        3.415965   -1.799103   -1.299882
     26          6           0        2.671977    0.119372   -0.077043
     27          1           0        5.136546    1.471957    1.953467
     28          7           0        1.549040    0.333040    0.856840
     29          6           0        2.385643   -1.186377   -0.796123
     30          8           0        1.256726   -1.610817   -0.915728
     31          1           0        3.136852   -2.596693   -1.757631
     32          1           0        6.111142    0.580361   -0.067671
     33         17           0       -0.547924   -1.586488    2.325408
     34          1           0       -3.167457   -0.475052    1.356619
     35          1           0       -3.479307   -0.501315   -1.652250
     36          8           0       -2.957743    1.916260   -1.467405
     37          1           0       -2.493672    2.757482   -1.491550
     38          1           0        2.570694    0.877595   -0.852545
     39          1           0        1.743984   -0.076341    1.759491
     40          1           0        1.429372    1.322299    1.010771
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544890   0.000000
     3  C    2.554940   1.525009   0.000000
     4  H    2.869361   2.184479   1.084023   0.000000
     5  H    3.481868   2.140770   1.084497   1.749380   0.000000
     6  H    2.798228   2.170897   1.086319   1.757348   1.755394
     7  C    2.515228   1.526482   2.498406   3.459888   2.666960
     8  H    2.784934   2.198674   3.470956   4.336517   3.677982
     9  H    2.788813   2.164164   2.752273   3.781875   3.003532
    10  H    3.456807   2.145989   2.709455   3.682994   2.422837
    11  C    1.511110   2.539679   2.947375   2.683953   3.973308
    12  O    2.389387   3.300541   3.827471   3.387383   4.748690
    13  N    1.474790   2.493002   3.841242   4.138657   4.622506
    14  H    2.063847   2.541965   4.041761   4.523796   4.638705
    15  H    2.046829   3.317450   4.574298   4.878467   5.422607
    16  Cu   2.911330   3.640750   4.780843   4.673051   5.496058
    17  H    7.436227   8.151934   9.215336   8.909310   9.841884
    18  H    7.305167   7.741628   8.493621   7.967066   9.013079
    19  H    7.463451   8.142579   8.758945   8.122288   9.423460
    20  C    7.586892   8.213147   8.977571   8.437775   9.593753
    21  C    7.113624   7.921475   8.869666   8.471001   9.562807
    22  H    8.042748   9.084587   9.879146   9.380610  10.702674
    23  C    8.070695   9.051678   9.975005   9.557852  10.750301
    24  H    8.065905   9.144308  10.159570   9.835508  10.970497
    25  O    6.495300   7.562560   8.780266   8.679660   9.560783
    26  C    5.623021   6.533326   7.506254   7.163111   8.263012
    27  H    8.664289   9.272427  10.036662   9.485216  10.627772
    28  N    4.771490   5.432240   6.345056   5.970511   7.015106
    29  C    5.343356   6.368523   7.543331   7.407010   8.319977
    30  O    4.339553   5.380977   6.643520   6.639526   7.417956
    31  H    6.512434   7.605498   8.898695   8.909087   9.676391
    32  H    9.075339   9.992295  10.912577  10.473436  11.648513
    33  Cl   4.064072   3.913730   5.112356   5.174671   5.402280
    34  H    2.133028   1.087320   2.136766   2.467606   2.487303
    35  H    1.084972   2.158924   2.872993   3.339684   3.812818
    36  O    2.371434   3.190915   3.012508   2.611890   4.070389
    37  H    3.212960   3.999255   3.717713   3.085225   4.717670
    38  H    5.597405   6.656189   7.495710   7.077023   8.340124
    39  H    5.279444   5.713796   6.671507   6.337832   7.214675
    40  H    4.955562   5.561714   6.252622   5.717108   6.926144
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.800568   0.000000
     8  H    3.811709   1.085583   0.000000
     9  H    2.613928   1.086727   1.757513   0.000000
    10  H    3.130919   1.084698   1.743581   1.757554   0.000000
    11  C    3.213292   3.867732   4.236173   4.140203   4.671228
    12  O    4.288045   4.664488   4.874677   5.115795   5.406269
    13  N    4.212664   3.059217   2.771914   3.516415   4.003434
    14  H    4.465459   2.637920   2.046126   3.212434   3.509188
    15  H    4.759759   3.718883   3.356114   3.948855   4.740167
    16  Cu   5.420717   4.582369   4.326942   5.274524   5.294032
    17  H    9.917796   8.992507   8.525206   9.743646   9.590255
    18  H    9.312782   8.834918   8.618467   9.672924   9.272293
    19  H    9.443133   9.371800   9.250895  10.079150   9.932446
    20  C    9.714529   9.327423   9.095089  10.092345   9.862007
    21  C    9.526486   8.899790   8.540209   9.599728   9.543446
    22  H   10.379615  10.169146   9.903900  10.718262  10.923788
    23  C   10.531696  10.032276   9.666197  10.637333  10.759392
    24  H   10.651642  10.014545   9.572683  10.558546  10.801242
    25  O    9.246132   8.188168   7.605900   8.709504   9.001322
    26  C    8.100175   7.520011   7.195974   8.158310   8.234334
    27  H   10.787904  10.365179  10.104166  11.147294  10.877042
    28  N    7.054229   6.503180   6.277774   7.240718   7.110058
    29  C    8.049984   7.104539   6.611395   7.668839   7.900472
    30  O    7.107616   5.999257   5.468645   6.527528   6.833489
    31  H    9.305230   8.069755   7.405173   8.528760   8.912142
    32  H   11.511550  10.966485  10.579827  11.613060  11.651765
    33  Cl   6.004288   4.467243   4.062110   5.455812   4.762463
    34  H    3.050668   2.138079   2.512604   3.047366   2.461663
    35  H    2.695615   2.679632   3.000297   2.509757   3.696555
    36  O    2.927865   4.458762   5.030317   4.484025   5.208435
    37  H    3.698419   5.349783   5.910144   5.427111   6.052618
    38  H    7.987395   7.741043   7.519759   8.275993   8.519704
    39  H    7.479230   6.689689   6.401946   7.528943   7.180420
    40  H    6.965975   6.792902   6.720657   7.511779   7.360233
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213444   0.000000
    13  N    2.377275   2.640824   0.000000
    14  H    3.245425   3.533383   1.007463   0.000000
    15  H    2.789879   3.066243   1.009990   1.613839   0.000000
    16  Cu   2.827857   2.140452   2.020402   2.542526   2.526810
    17  H    7.039270   5.963486   6.363859   6.673819   6.447696
    18  H    6.631569   5.454311   6.614437   7.013993   6.991730
    19  H    6.516863   5.305455   6.914118   7.521402   7.137240
    20  C    6.827483   5.627359   6.861601   7.349481   7.095765
    21  C    6.519631   5.390796   6.182412   6.646253   6.244376
    22  H    7.195164   6.100780   7.279742   7.933855   7.141761
    23  C    7.394621   6.301802   7.148532   7.687521   7.029058
    24  H    7.515231   6.516085   7.042625   7.549333   6.787520
    25  O    6.334806   5.538845   5.252111   5.594809   4.923804
    26  C    5.056262   3.980424   4.711986   5.261041   4.748030
    27  H    7.910287   6.708445   7.905263   8.359691   8.118463
    28  N    4.217816   3.106463   4.017039   4.527129   4.355847
    29  C    5.125403   4.288728   4.165892   4.590811   3.981699
    30  O    4.375427   3.750678   3.057399   3.435010   2.837782
    31  H    6.541199   5.891611   5.191743   5.436547   4.744812
    32  H    8.402015   7.281705   8.134661   8.626106   8.049929
    33  Cl   4.449470   3.985710   3.264008   3.034064   4.057604
    34  H    2.828230   3.202085   2.607453   2.571077   3.585238
    35  H    2.111693   3.169470   2.117584   2.600998   2.252927
    36  O    1.300045   2.209069   3.522143   4.353987   3.777187
    37  H    1.868993   2.301965   4.206741   5.096703   4.435483
    38  H    4.814651   3.744755   4.869277   5.578413   4.800134
    39  H    4.893801   3.843268   4.460282   4.780814   4.909296
    40  H    4.132410   2.937250   4.481090   5.091565   4.875784
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.560754   0.000000
    18  H    4.594178   2.467218   0.000000
    19  H    4.985813   3.048986   1.761892   0.000000
    20  C    4.878287   2.133858   1.084488   1.087438   0.000000
    21  C    4.335852   1.087599   2.191989   2.172178   1.526971
    22  H    5.649629   3.047839   3.763013   2.582505   2.725458
    23  C    5.473315   2.142478   3.457424   2.791794   2.490722
    24  H    5.569333   2.517032   4.327957   3.788852   3.455636
    25  O    4.121833   2.738504   4.778124   4.813935   4.341155
    26  C    2.946644   2.146231   2.858731   2.769672   2.534874
    27  H    5.923438   2.487784   1.744914   1.752466   1.084574
    28  N    2.019054   2.957976   2.651240   3.023383   2.864107
    29  C    2.853597   2.708873   4.157900   4.260550   3.898666
    30  O    2.151847   3.745589   4.901996   5.126745   4.828607
    31  H    4.400003   3.582327   5.652018   5.756808   5.277246
    32  H    6.397091   2.459449   3.679221   3.134033   2.708582
    33  Cl   2.325363   5.113167   4.886108   5.962044   5.567134
    34  H    3.178631   7.495744   6.948174   7.518188   7.517814
    35  H    3.826839   8.250247   8.264373   8.310406   8.470046
    36  O    4.102825   8.124440   7.593846   7.277180   7.731192
    37  H    4.404126   8.042653   7.353679   6.859871   7.430474
    38  H    3.294052   3.013596   3.448858   2.774849   2.935689
    39  H    2.468340   2.743746   2.251251   3.214153   2.780201
    40  H    2.566859   3.521338   2.530137   2.585611   2.752831
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.161126   0.000000
    23  C    1.527753   1.087479   0.000000
    24  H    2.185314   1.759090   1.081308   0.000000
    25  O    2.835951   3.634713   2.993342   2.341943   0.000000
    26  C    1.543109   2.803377   2.531433   2.787984   2.393617
    27  H    2.143859   2.962634   2.652435   3.666071   4.923872
    28  N    2.549035   4.033110   3.842994   4.236923   3.561304
    29  C    2.593552   3.702104   3.247583   2.972195   1.300296
    30  O    3.681825   4.811972   4.442059   4.153317   2.201213
    31  H    3.780694   4.527784   3.906956   3.144258   0.961035
    32  H    2.149641   1.754844   1.084985   1.752639   3.800549
    33  Cl   5.285246   7.113970   6.696395   6.889290   5.375905
    34  H    7.326272   8.665582   8.566728   8.738563   7.221603
    35  H    7.905973   8.672105   8.742823   8.647342   7.025183
    36  O    7.505242   7.919233   8.258523   8.395491   7.379440
    37  H    7.322813   7.553308   7.999880   8.215818   7.464785
    38  H    2.149724   2.447881   2.602382   2.847880   2.842411
    39  H    2.650455   4.502056   4.129363   4.580713   3.888854
    40  H    2.894840   4.047060   4.083789   4.648787   4.362203
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.467933   0.000000
    28  N    1.476068   3.920449   0.000000
    29  C    1.517907   4.711098   2.396000   0.000000
    30  O    2.387443   5.726149   2.646890   1.211986   0.000000
    31  H    3.227615   5.858749   4.235557   1.864887   2.283775
    32  H    3.469936   2.414494   4.661401   4.187045   5.393127
    33  Cl   4.364572   6.465727   3.199772   4.302309   3.709759
    34  H    6.042161   8.550060   4.811251   5.998100   5.101658
    35  H    6.380033   9.546094   5.681193   5.966566   4.919702
    36  O    6.070886   8.798709   5.312231   6.215203   5.523257
    37  H    5.970291   8.470002   5.266534   6.312318   5.786112
    38  H    1.089294   3.848450   2.064537   2.073018   2.814729
    39  H    2.066961   3.734210   1.010136   2.859207   3.122312
    40  H    2.043144   3.828082   1.008290   3.236166   3.513456
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.668622   0.000000
    33  Cl   5.591896   7.400353   0.000000
    34  H    7.344674   9.446423   3.005960   0.000000
    35  H    6.940842   9.780472   5.058890   3.025100   0.000000
    36  O    7.589142   9.273002   5.697535   3.706409   2.480093
    37  H    7.774368   8.989445   6.101244   4.360657   3.408381
    38  H    3.634610   3.638564   5.088896   6.295747   6.256471
    39  H    4.545591   4.779314   2.802437   4.944040   6.253267
    40  H    5.092940   4.861325   3.754865   4.947820   5.874724
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961041   0.000000
    38  H    5.658666   5.439679   0.000000
    39  H    6.040659   6.046284   2.901064   0.000000
    40  H    5.073552   4.869460   2.229871   1.617329   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.65D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.828312    0.443281   -0.766477
      2          6           0       -3.748662   -0.257640    0.257412
      3          6           0       -4.691557    0.712875    0.960763
      4          1           0       -4.164515    1.438607    1.569571
      5          1           0       -5.351405    0.154273    1.615514
      6          1           0       -5.307360    1.253371    0.247504
      7          6           0       -4.553007   -1.356694   -0.431975
      8          1           0       -3.936199   -2.107411   -0.916190
      9          1           0       -5.217637   -0.934041   -1.180712
     10          1           0       -5.160005   -1.873577    0.303521
     11          6           0       -2.150746    1.664908   -0.190295
     12          8           0       -1.035299    1.621307    0.285439
     13          7           0       -1.735231   -0.446560   -1.200485
     14          1           0       -2.040521   -1.406061   -1.234221
     15          1           0       -1.457308   -0.205195   -2.141007
     16         29           0       -0.117215   -0.290987   -0.000549
     17          1           0        4.375520   -0.874537    0.524116
     18          1           0        3.597233    0.028869    2.684044
     19          1           0        3.934180    1.671349    2.142757
     20          6           0        4.221610    0.628570    2.030877
     21          6           0        4.154015    0.189277    0.570024
     22          1           0        5.035633    2.019590   -0.166975
     23          6           0        5.208921    0.948061   -0.233375
     24          1           0        5.218245    0.667789   -1.277688
     25          8           0        3.444731   -0.656957   -2.042145
     26          6           0        2.744532    0.411023   -0.017660
     27          1           0        5.241755    0.530143    2.385723
     28          7           0        1.628401    0.151129    0.912653
     29          6           0        2.428818   -0.358340   -1.287481
     30          8           0        1.290830   -0.647110   -1.588324
     31          1           0        3.147656   -1.115869   -2.832546
     32          1           0        6.192783    0.745928    0.176930
     33         17           0       -0.506028   -2.207660    1.257427
     34          1           0       -3.103234   -0.715840    1.002892
     35          1           0       -3.421937    0.764460   -1.615958
     36          8           0       -2.848397    2.759738   -0.259204
     37          1           0       -2.366492    3.493104    0.132641
     38          1           0        2.657850    1.456284   -0.311731
     39          1           0        1.816453   -0.656558    1.489413
     40          1           0        1.530243    0.934445    1.539893
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6138983      0.1741579      0.1659586
 Leave Link  202 at Sat Jul 24 02:20:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2154.5632400028 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2778
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     199
 GePol: Fraction of low-weight points (<1% of avg)   =       7.16%
 GePol: Cavity surface area                          =    369.832 Ang**2
 GePol: Cavity volume                                =    399.721 Ang**3
 Leave Link  301 at Sat Jul 24 02:20:48 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.91D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   590   590   590   590   590 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 02:20:52 2021, MaxMem=  4294967296 cpu:        54.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 02:20:52 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.978270   -0.207310   -0.001539    0.002834 Ang= -23.93 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75202397569    
 Leave Link  401 at Sat Jul 24 02:21:01 2021, MaxMem=  4294967296 cpu:       130.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23151852.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2754.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.30D-15 for   1624     94.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2759.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.62D-11 for   2493   2359.
 E= -2904.94738959626    
 DIIS: error= 8.05D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.94738959626     IErMin= 1 ErrMin= 8.05D-03
 ErrMax= 8.05D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-01 BMatP= 4.10D-01
 IDIUse=3 WtCom= 9.20D-01 WtEn= 8.05D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.460 Goal=   None    Shift=    0.000
 GapD=    0.460 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.13D-03 MaxDP=7.72D-01              OVMax= 5.99D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.02D-03    CP:  1.03D+00
 E= -2905.09641481930     Delta-E=       -0.149025223039 Rises=F Damp=F
 DIIS: error= 1.22D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09641481930     IErMin= 2 ErrMin= 1.22D-03
 ErrMax= 1.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 4.10D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02
 Coeff-Com: -0.849D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.838D-01 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.52D-04 MaxDP=1.37D-01 DE=-1.49D-01 OVMax= 1.70D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.82D-04    CP:  1.02D+00  1.04D+00
 E= -2905.10091142917     Delta-E=       -0.004496609872 Rises=F Damp=F
 DIIS: error= 1.49D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10091142917     IErMin= 2 ErrMin= 1.22D-03
 ErrMax= 1.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 1.21D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02
 Coeff-Com: -0.626D-01 0.566D+00 0.496D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.616D-01 0.558D+00 0.504D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.16D-04 MaxDP=1.85D-01 DE=-4.50D-03 OVMax= 9.75D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.60D-04    CP:  1.03D+00  1.07D+00  8.52D-01
 E= -2905.10226999591     Delta-E=       -0.001358566737 Rises=F Damp=F
 DIIS: error= 6.09D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10226999591     IErMin= 4 ErrMin= 6.09D-04
 ErrMax= 6.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 1.04D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.09D-03
 Coeff-Com: -0.132D-01 0.586D-01 0.226D+00 0.728D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.131D-01 0.583D-01 0.225D+00 0.730D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=4.77D-02 DE=-1.36D-03 OVMax= 4.55D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.72D-05    CP:  1.04D+00  1.08D+00  8.97D-01  1.23D+00
 E= -2905.10244785388     Delta-E=       -0.000177857975 Rises=F Damp=F
 DIIS: error= 4.26D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10244785388     IErMin= 5 ErrMin= 4.26D-04
 ErrMax= 4.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-04 BMatP= 1.02D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03
 Coeff-Com:  0.319D-02-0.628D-01 0.499D-01 0.394D+00 0.616D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.318D-02-0.626D-01 0.497D-01 0.392D+00 0.618D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.89D-05 MaxDP=2.74D-02 DE=-1.78D-04 OVMax= 4.32D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.76D-05    CP:  1.03D+00  1.08D+00  9.24D-01  1.17D+00  8.37D-01
 E= -2905.10254772439     Delta-E=       -0.000099870513 Rises=F Damp=F
 DIIS: error= 4.20D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10254772439     IErMin= 6 ErrMin= 4.20D-04
 ErrMax= 4.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-05 BMatP= 2.66D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03
 Coeff-Com:  0.179D-02-0.176D-01-0.662D-02-0.104D-01 0.152D+00 0.881D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.178D-02-0.175D-01-0.660D-02-0.104D-01 0.151D+00 0.882D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.96D-05 MaxDP=5.28D-03 DE=-9.99D-05 OVMax= 4.84D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.88D-05    CP:  1.03D+00  1.07D+00  9.39D-01  1.18D+00  9.93D-01
                    CP:  1.12D+00
 E= -2905.10262244320     Delta-E=       -0.000074718805 Rises=F Damp=F
 DIIS: error= 3.73D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10262244320     IErMin= 7 ErrMin= 3.73D-04
 ErrMax= 3.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-05 BMatP= 5.76D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03
 Coeff-Com: -0.115D-02 0.315D-01-0.327D-01-0.248D+00-0.331D+00 0.341D+00
 Coeff-Com:  0.124D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.115D-02 0.314D-01-0.326D-01-0.247D+00-0.330D+00 0.340D+00
 Coeff:      0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.92D-05 MaxDP=3.58D-03 DE=-7.47D-05 OVMax= 8.62D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.48D-05    CP:  1.03D+00  1.07D+00  9.48D-01  1.20D+00  1.22D+00
                    CP:  1.38D+00  1.83D+00
 E= -2905.10273448490     Delta-E=       -0.000112041704 Rises=F Damp=F
 DIIS: error= 3.11D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10273448490     IErMin= 8 ErrMin= 3.11D-04
 ErrMax= 3.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 4.15D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03
 Coeff-Com: -0.190D-02 0.261D-01-0.476D-02-0.612D-01-0.258D+00-0.730D+00
 Coeff-Com:  0.395D+00 0.164D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.190D-02 0.260D-01-0.474D-02-0.610D-01-0.257D+00-0.728D+00
 Coeff:      0.394D+00 0.163D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.37D-05 MaxDP=4.62D-03 DE=-1.12D-04 OVMax= 1.44D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  1.03D+00  1.07D+00  9.56D-01  1.19D+00  1.40D+00
                    CP:  1.86D+00  3.00D+00  2.43D+00
 E= -2905.10286968541     Delta-E=       -0.000135200504 Rises=F Damp=F
 DIIS: error= 1.97D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10286968541     IErMin= 9 ErrMin= 1.97D-04
 ErrMax= 1.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 2.78D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03
 Coeff-Com:  0.172D-04-0.156D-01 0.323D-01 0.190D+00 0.188D+00-0.759D+00
 Coeff-Com: -0.920D+00 0.897D+00 0.139D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.172D-04-0.156D-01 0.322D-01 0.190D+00 0.187D+00-0.758D+00
 Coeff:     -0.918D+00 0.895D+00 0.139D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.88D-05 MaxDP=4.73D-03 DE=-1.35D-04 OVMax= 1.65D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.61D-05    CP:  1.03D+00  1.07D+00  9.70D-01  1.22D+00  1.65D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2905.10295329169     Delta-E=       -0.000083606278 Rises=F Damp=F
 DIIS: error= 7.03D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10295329169     IErMin=10 ErrMin= 7.03D-05
 ErrMax= 7.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 1.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.654D-03-0.139D-01 0.131D-01 0.726D-01 0.153D+00 0.109D-01
 Coeff-Com: -0.392D+00-0.282D+00 0.408D+00 0.103D+01
 Coeff:      0.654D-03-0.139D-01 0.131D-01 0.726D-01 0.153D+00 0.109D-01
 Coeff:     -0.392D+00-0.282D+00 0.408D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=1.78D-03 DE=-8.36D-05 OVMax= 5.75D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.34D-06    CP:  1.03D+00  1.07D+00  9.79D-01  1.21D+00  1.72D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  2.57D+00  1.36D+00
 E= -2905.10296404191     Delta-E=       -0.000010750226 Rises=F Damp=F
 DIIS: error= 2.16D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10296404191     IErMin=11 ErrMin= 2.16D-05
 ErrMax= 2.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-07 BMatP= 3.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.410D-04 0.259D-02-0.391D-02-0.300D-01-0.271D-01 0.804D-01
 Coeff-Com:  0.152D+00-0.114D+00-0.229D+00-0.322D-01 0.120D+01
 Coeff:     -0.410D-04 0.259D-02-0.391D-02-0.300D-01-0.271D-01 0.804D-01
 Coeff:      0.152D+00-0.114D+00-0.229D+00-0.322D-01 0.120D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.98D-06 MaxDP=6.25D-04 DE=-1.08D-05 OVMax= 1.87D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.99D-06    CP:  1.03D+00  1.07D+00  9.79D-01  1.21D+00  1.76D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  2.78D+00  1.48D+00
                    CP:  1.21D+00
 E= -2905.10296522504     Delta-E=       -0.000001183130 Rises=F Damp=F
 DIIS: error= 8.64D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10296522504     IErMin=12 ErrMin= 8.64D-06
 ErrMax= 8.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 4.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.886D-04 0.200D-02-0.129D-02-0.125D-01-0.196D-01-0.213D-01
 Coeff-Com:  0.753D-01 0.417D-01-0.910D-01-0.176D+00 0.451D+00 0.751D+00
 Coeff:     -0.886D-04 0.200D-02-0.129D-02-0.125D-01-0.196D-01-0.213D-01
 Coeff:      0.753D-01 0.417D-01-0.910D-01-0.176D+00 0.451D+00 0.751D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.86D-06 MaxDP=4.58D-04 DE=-1.18D-06 OVMax= 4.54D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  1.03D+00  1.07D+00  9.81D-01  1.21D+00  1.78D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  2.80D+00  1.51D+00
                    CP:  1.27D+00  9.36D-01
 E= -2905.10296535008     Delta-E=       -0.000000125036 Rises=F Damp=F
 DIIS: error= 7.56D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10296535008     IErMin=13 ErrMin= 7.56D-06
 ErrMax= 7.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 1.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-04-0.913D-04 0.577D-03 0.280D-02 0.160D-02-0.224D-01
 Coeff-Com: -0.887D-02 0.283D-01 0.199D-01-0.297D-01-0.821D-01 0.127D+00
 Coeff-Com:  0.963D+00
 Coeff:     -0.114D-04-0.913D-04 0.577D-03 0.280D-02 0.160D-02-0.224D-01
 Coeff:     -0.887D-02 0.283D-01 0.199D-01-0.297D-01-0.821D-01 0.127D+00
 Coeff:      0.963D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=1.70D-04 DE=-1.25D-07 OVMax= 1.32D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.61D-07    CP:  1.03D+00  1.07D+00  9.82D-01  1.21D+00  1.79D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  2.79D+00  1.52D+00
                    CP:  1.28D+00  9.55D-01  1.47D+00
 E= -2905.10296539728     Delta-E=       -0.000000047207 Rises=F Damp=F
 DIIS: error= 7.09D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10296539728     IErMin=14 ErrMin= 7.09D-06
 ErrMax= 7.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 3.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-04-0.412D-03 0.315D-03 0.271D-02 0.404D-02 0.242D-02
 Coeff-Com: -0.142D-01-0.522D-02 0.199D-01 0.308D-01-0.126D+00-0.176D+00
 Coeff-Com:  0.970D-01 0.116D+01
 Coeff:      0.172D-04-0.412D-03 0.315D-03 0.271D-02 0.404D-02 0.242D-02
 Coeff:     -0.142D-01-0.522D-02 0.199D-01 0.308D-01-0.126D+00-0.176D+00
 Coeff:      0.970D-01 0.116D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.42D-07 MaxDP=8.22D-05 DE=-4.72D-08 OVMax= 1.20D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.57D-07    CP:  1.03D+00  1.07D+00  9.82D-01  1.21D+00  1.79D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  2.79D+00  1.53D+00
                    CP:  1.28D+00  1.04D+00  1.75D+00  1.37D+00
 E= -2905.10296544146     Delta-E=       -0.000000044177 Rises=F Damp=F
 DIIS: error= 6.03D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10296544146     IErMin=15 ErrMin= 6.03D-06
 ErrMax= 6.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.756D-05 0.940D-04-0.349D-03-0.274D-02-0.618D-03 0.170D-01
 Coeff-Com:  0.868D-02-0.241D-01-0.166D-01 0.254D-01 0.711D-01-0.105D+00
 Coeff-Com: -0.833D+00-0.207D-01 0.188D+01
 Coeff:      0.756D-05 0.940D-04-0.349D-03-0.274D-02-0.618D-03 0.170D-01
 Coeff:      0.868D-02-0.241D-01-0.166D-01 0.254D-01 0.711D-01-0.105D+00
 Coeff:     -0.833D+00-0.207D-01 0.188D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.78D-04 DE=-4.42D-08 OVMax= 2.28D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.17D-07    CP:  1.03D+00  1.07D+00  9.82D-01  1.21D+00  1.79D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  2.79D+00  1.53D+00
                    CP:  1.29D+00  1.11D+00  2.30D+00  2.43D+00  2.23D+00
 E= -2905.10296550395     Delta-E=       -0.000000062488 Rises=F Damp=F
 DIIS: error= 4.04D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10296550395     IErMin=16 ErrMin= 4.04D-06
 ErrMax= 4.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-09 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.881D-05 0.413D-03-0.650D-03-0.381D-02-0.463D-02 0.107D-01
 Coeff-Com:  0.158D-01-0.118D-01-0.267D-01-0.769D-02 0.156D+00 0.101D+00
 Coeff-Com: -0.467D+00-0.948D+00 0.823D+00 0.136D+01
 Coeff:     -0.881D-05 0.413D-03-0.650D-03-0.381D-02-0.463D-02 0.107D-01
 Coeff:      0.158D-01-0.118D-01-0.267D-01-0.769D-02 0.156D+00 0.101D+00
 Coeff:     -0.467D+00-0.948D+00 0.823D+00 0.136D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=1.83D-04 DE=-6.25D-08 OVMax= 2.35D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.87D-07    CP:  1.03D+00  1.07D+00  9.82D-01  1.21D+00  1.79D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  2.77D+00  1.54D+00
                    CP:  1.29D+00  1.17D+00  2.72D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00
 E= -2905.10296554312     Delta-E=       -0.000000039175 Rises=F Damp=F
 DIIS: error= 1.94D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10296554312     IErMin=17 ErrMin= 1.94D-06
 ErrMax= 1.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 8.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.843D-05 0.236D-03-0.432D-03-0.117D-02-0.350D-02 0.324D-02
 Coeff-Com:  0.551D-02 0.558D-03-0.979D-02-0.136D-01 0.541D-01 0.997D-01
 Coeff-Com:  0.117D+00-0.449D+00-0.378D+00 0.576D+00 0.999D+00
 Coeff:     -0.843D-05 0.236D-03-0.432D-03-0.117D-02-0.350D-02 0.324D-02
 Coeff:      0.551D-02 0.558D-03-0.979D-02-0.136D-01 0.541D-01 0.997D-01
 Coeff:      0.117D+00-0.449D+00-0.378D+00 0.576D+00 0.999D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=5.50D-07 MaxDP=7.22D-05 DE=-3.92D-08 OVMax= 1.25D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.05D-07    CP:  1.03D+00  1.07D+00  9.82D-01  1.21D+00  1.79D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  2.77D+00  1.54D+00
                    CP:  1.31D+00  1.22D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  1.79D+00
 E= -2905.10296555361     Delta-E=       -0.000000010489 Rises=F Damp=F
 DIIS: error= 8.19D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10296555361     IErMin=18 ErrMin= 8.19D-07
 ErrMax= 8.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 4.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.439D-06-0.474D-04 0.924D-05 0.969D-03-0.325D-04-0.124D-02
 Coeff-Com: -0.430D-02 0.410D-02 0.699D-02-0.202D-02-0.477D-01-0.811D-03
 Coeff-Com:  0.254D+00 0.221D+00-0.525D+00-0.392D+00 0.476D+00 0.101D+01
 Coeff:     -0.439D-06-0.474D-04 0.924D-05 0.969D-03-0.325D-04-0.124D-02
 Coeff:     -0.430D-02 0.410D-02 0.699D-02-0.202D-02-0.477D-01-0.811D-03
 Coeff:      0.254D+00 0.221D+00-0.525D+00-0.392D+00 0.476D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.04D-07 MaxDP=6.21D-05 DE=-1.05D-08 OVMax= 7.55D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.39D-07    CP:  1.03D+00  1.07D+00  9.82D-01  1.21D+00  1.79D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  2.77D+00  1.54D+00
                    CP:  1.31D+00  1.26D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.33D+00  1.37D+00
 E= -2905.10296555607     Delta-E=       -0.000000002459 Rises=F Damp=F
 DIIS: error= 2.29D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10296555607     IErMin=19 ErrMin= 2.29D-07
 ErrMax= 2.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 1.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-06-0.429D-04 0.100D-03 0.336D-03 0.688D-03-0.107D-02
 Coeff-Com: -0.191D-02 0.848D-03 0.370D-02 0.204D-02-0.210D-01-0.162D-01
 Coeff-Com:  0.323D-01 0.110D+00-0.491D-01-0.175D+00-0.467D-01 0.282D+00
 Coeff-Com:  0.879D+00
 Coeff:      0.578D-06-0.429D-04 0.100D-03 0.336D-03 0.688D-03-0.107D-02
 Coeff:     -0.191D-02 0.848D-03 0.370D-02 0.204D-02-0.210D-01-0.162D-01
 Coeff:      0.323D-01 0.110D+00-0.491D-01-0.175D+00-0.467D-01 0.282D+00
 Coeff:      0.879D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=2.28D-05 DE=-2.46D-09 OVMax= 1.51D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.05D-08    CP:  1.03D+00  1.07D+00  9.82D-01  1.21D+00  1.79D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  2.76D+00  1.54D+00
                    CP:  1.31D+00  1.26D+00  2.97D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.46D+00  1.41D+00  1.26D+00
 E= -2905.10296555619     Delta-E=       -0.000000000123 Rises=F Damp=F
 DIIS: error= 5.89D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10296555619     IErMin=20 ErrMin= 5.89D-08
 ErrMax= 5.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 1.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-06-0.504D-05 0.164D-04-0.103D-04 0.126D-03-0.112D-03
 Coeff-Com:  0.256D-04-0.175D-03-0.732D-04 0.542D-03 0.166D-02-0.207D-02
 Coeff-Com: -0.204D-01-0.650D-02 0.442D-01 0.177D-01-0.542D-01-0.700D-01
 Coeff-Com:  0.104D+00 0.985D+00
 Coeff:      0.233D-06-0.504D-05 0.164D-04-0.103D-04 0.126D-03-0.112D-03
 Coeff:      0.256D-04-0.175D-03-0.732D-04 0.542D-03 0.166D-02-0.207D-02
 Coeff:     -0.204D-01-0.650D-02 0.442D-01 0.177D-01-0.542D-01-0.700D-01
 Coeff:      0.104D+00 0.985D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.43D-08 MaxDP=4.39D-06 DE=-1.23D-10 OVMax= 1.99D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10296555604     Delta-E=        0.000000000155 Rises=F Damp=F
 DIIS: error= 3.69D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10296555619     IErMin=20 ErrMin= 3.69D-08
 ErrMax= 3.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-12 BMatP= 1.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.630D-05-0.167D-04-0.585D-04-0.107D-03 0.187D-03 0.359D-03
 Coeff-Com: -0.187D-03-0.746D-03-0.277D-03 0.438D-02 0.248D-02-0.113D-01
 Coeff-Com: -0.215D-01 0.214D-01 0.366D-01-0.731D-02-0.751D-01-0.140D+00
 Coeff-Com:  0.291D+00 0.900D+00
 Coeff:      0.630D-05-0.167D-04-0.585D-04-0.107D-03 0.187D-03 0.359D-03
 Coeff:     -0.187D-03-0.746D-03-0.277D-03 0.438D-02 0.248D-02-0.113D-01
 Coeff:     -0.215D-01 0.214D-01 0.366D-01-0.731D-02-0.751D-01-0.140D+00
 Coeff:      0.291D+00 0.900D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=2.90D-06 DE= 1.55D-10 OVMax= 7.79D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00
 E= -2905.10296555604     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 2.17D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10296555619     IErMin=20 ErrMin= 2.17D-08
 ErrMax= 2.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-13 BMatP= 4.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-05 0.935D-05-0.172D-04-0.427D-05-0.398D-04 0.666D-04
 Coeff-Com:  0.792D-04-0.144D-03-0.587D-03 0.524D-03 0.588D-02 0.150D-02
 Coeff-Com: -0.122D-01-0.465D-02 0.145D-01 0.194D-01-0.236D-01-0.264D+00
 Coeff-Com: -0.299D-01 0.129D+01
 Coeff:     -0.228D-05 0.935D-05-0.172D-04-0.427D-05-0.398D-04 0.666D-04
 Coeff:      0.792D-04-0.144D-03-0.587D-03 0.524D-03 0.588D-02 0.150D-02
 Coeff:     -0.122D-01-0.465D-02 0.145D-01 0.194D-01-0.236D-01-0.264D+00
 Coeff:     -0.299D-01 0.129D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.06D-08 MaxDP=2.56D-06 DE= 4.55D-12 OVMax= 6.60D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.38D-09    CP:  1.00D+00  1.54D+00
 E= -2905.10296555612     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 1.40D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10296555619     IErMin=20 ErrMin= 1.40D-08
 ErrMax= 1.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 8.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-05 0.223D-06-0.475D-05-0.102D-04 0.189D-04 0.701D-04
 Coeff-Com: -0.179D-04-0.630D-03-0.150D-03 0.285D-02 0.321D-02-0.646D-02
 Coeff-Com: -0.584D-02 0.569D-02 0.161D-01 0.125D-01-0.112D+00-0.160D+00
 Coeff-Com:  0.266D+00 0.979D+00
 Coeff:     -0.211D-05 0.223D-06-0.475D-05-0.102D-04 0.189D-04 0.701D-04
 Coeff:     -0.179D-04-0.630D-03-0.150D-03 0.285D-02 0.321D-02-0.646D-02
 Coeff:     -0.584D-02 0.569D-02 0.161D-01 0.125D-01-0.112D+00-0.160D+00
 Coeff:      0.266D+00 0.979D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.39D-09 MaxDP=8.58D-07 DE=-8.46D-11 OVMax= 2.70D-07

 Error on total polarization charges =  0.01641
 SCF Done:  E(UBHandHLYP) =  -2905.10296556     A.U. after   23 cycles
            NFock= 23  Conv=0.44D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.900715670208D+03 PE=-1.118339599145D+04 EE= 3.223014115687D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Sat Jul 24 02:34:56 2021, MaxMem=  4294967296 cpu:     12472.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11196260D+03


 **** Warning!!: The largest beta MO coefficient is  0.11564787D+03

 Leave Link  801 at Sat Jul 24 02:34:56 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 02:35:00 2021, MaxMem=  4294967296 cpu:        62.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 02:35:00 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 02:50:59 2021, MaxMem=  4294967296 cpu:     14317.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 2.14D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.46D+01 5.23D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.66D-01 1.13D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.50D-03 1.19D-02.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.73D-05 6.35D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.17D-07 4.95D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.73D-09 3.41D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.63D-11 3.28D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.10D-13 2.85D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.32D-15 4.88D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.60D-16 1.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.72 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 04:27:21 2021, MaxMem=  4294967296 cpu:     86582.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Sat Jul 24 04:27:56 2021, MaxMem=  4294967296 cpu:       509.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 04:27:56 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 04:38:25 2021, MaxMem=  4294967296 cpu:      9414.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.75220169D-01 3.11105993D+00-2.35303435D+00
 Polarizability= 2.42907346D+02 4.64763857D+00 2.09155473D+02
                 1.86433337D+00 3.43254735D-01 2.01104962D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000359397    0.000781476   -0.001191710
      2        6           0.000095687    0.000018075    0.000062045
      3        6           0.000045051   -0.000094134    0.000154299
      4        1          -0.000036534   -0.000045017    0.000111250
      5        1          -0.000021938   -0.000022255    0.000014982
      6        1          -0.000086373   -0.000031895   -0.000024502
      7        6          -0.000129713   -0.000178980    0.000016717
      8        1           0.000183739    0.000257702   -0.000021447
      9        1          -0.000024263   -0.000000284    0.000015984
     10        1          -0.000056485   -0.000077977   -0.000073344
     11        6          -0.000076976    0.000315827   -0.000812452
     12        8           0.000529477   -0.000670560    0.000444083
     13        7          -0.000468422    0.000170832   -0.000112299
     14        1          -0.000902523    0.000285894    0.000253532
     15        1           0.000891462   -0.001081955    0.000490473
     16       29           0.000215917   -0.000608854   -0.000140101
     17        1          -0.000246182   -0.000256096    0.000218166
     18        1          -0.000035345    0.000109759   -0.000084959
     19        1           0.000174595    0.000230193    0.000023736
     20        6           0.000004397   -0.000062153    0.000052661
     21        6           0.000051275   -0.000180038    0.000075921
     22        1          -0.000035438    0.000109404    0.000045430
     23        6          -0.000027533   -0.000050663   -0.000009655
     24        1           0.000016237    0.000060709   -0.000026758
     25        8           0.000062126    0.000196667   -0.000223028
     26        6           0.000035988    0.000728714   -0.000662092
     27        1          -0.000003188   -0.000023674   -0.000004756
     28        7          -0.000127174    0.000893309   -0.000510965
     29        6           0.000006829   -0.000145865    0.000237800
     30        8          -0.000140621    0.000003304    0.000359278
     31        1          -0.000081788    0.000064959   -0.000165754
     32        1           0.000014909    0.000015960    0.000015580
     33       17          -0.000198916   -0.000116756    0.000563881
     34        1           0.000035075    0.000147464    0.000076743
     35        1          -0.000244890   -0.000103188    0.000174802
     36        8           0.000012982   -0.000050273    0.000151727
     37        1          -0.000053214    0.000141017    0.000150574
     38        1           0.000182099   -0.000098016   -0.000012993
     39        1           0.000824794   -0.000206952   -0.000476308
     40        1          -0.000744518   -0.000425680    0.000843456
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001191710 RMS     0.000338168
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 04:38:26 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002106775 RMS     0.000379266
 Search for a local minimum.
 Step number   5 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37927D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.10D-03 DEPred=-1.82D-03 R= 6.08D-01
 TightC=F SS=  1.41D+00  RLast= 8.10D-01 DXNew= 4.2426D-01 2.4308D+00
 Trust test= 6.08D-01 RLast= 8.10D-01 DXMaxT set to 4.24D-01
 ITU=  1  1  0 -1  0
     Eigenvalues ---    0.00122   0.00144   0.00180   0.00229   0.00284
     Eigenvalues ---    0.00291   0.00307   0.00318   0.00364   0.00412
     Eigenvalues ---    0.00887   0.01031   0.02022   0.02030   0.02581
     Eigenvalues ---    0.02775   0.03582   0.03705   0.03752   0.03832
     Eigenvalues ---    0.03948   0.04215   0.04362   0.04374   0.04427
     Eigenvalues ---    0.04536   0.04635   0.04731   0.04748   0.04767
     Eigenvalues ---    0.04811   0.04851   0.04868   0.04949   0.04986
     Eigenvalues ---    0.05064   0.05135   0.05310   0.05447   0.05834
     Eigenvalues ---    0.05974   0.06201   0.06506   0.08076   0.08350
     Eigenvalues ---    0.08792   0.09145   0.09649   0.10390   0.11714
     Eigenvalues ---    0.12685   0.12727   0.13124   0.13128   0.13776
     Eigenvalues ---    0.13982   0.14423   0.14522   0.14945   0.15165
     Eigenvalues ---    0.15887   0.15890   0.16128   0.16164   0.17946
     Eigenvalues ---    0.18594   0.19105   0.19206   0.19870   0.20242
     Eigenvalues ---    0.21277   0.21706   0.25580   0.25960   0.26492
     Eigenvalues ---    0.28141   0.28692   0.29161   0.30979   0.31100
     Eigenvalues ---    0.31957   0.32044   0.34027   0.34217   0.34880
     Eigenvalues ---    0.34977   0.35010   0.35069   0.35224   0.35334
     Eigenvalues ---    0.35360   0.35475   0.35559   0.35654   0.36092
     Eigenvalues ---    0.36205   0.36230   0.36250   0.36468   0.37165
     Eigenvalues ---    0.38593   0.41005   0.46899   0.46914   0.47612
     Eigenvalues ---    0.48014   0.49642   0.50615   0.54996   0.55072
     Eigenvalues ---    0.85040   0.86874   0.87149   1.06382
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-1.22007922D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.10D-03 SmlDif=  1.00D-05
 RMS Error=  0.2507987461D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.46409    0.53591
 Iteration  1 RMS(Cart)=  0.05835977 RMS(Int)=  0.00150263
 Iteration  2 RMS(Cart)=  0.00353600 RMS(Int)=  0.00010830
 Iteration  3 RMS(Cart)=  0.00000595 RMS(Int)=  0.00010828
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010828
 ITry= 1 IFail=0 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91942   0.00028   0.00227   0.00205   0.00432   2.92374
    R2        2.85558  -0.00004  -0.00034  -0.00262  -0.00296   2.85263
    R3        2.78695  -0.00009   0.00148  -0.00058   0.00091   2.78786
    R4        2.05030   0.00000  -0.00006  -0.00017  -0.00023   2.05007
    R5        2.88185  -0.00006  -0.00076   0.00009  -0.00067   2.88118
    R6        2.88463   0.00001   0.00058   0.00043   0.00101   2.88564
    R7        2.05474   0.00008  -0.00020   0.00076   0.00056   2.05529
    R8        2.04851  -0.00004   0.00002  -0.00032  -0.00029   2.04821
    R9        2.04940   0.00003   0.00017   0.00004   0.00021   2.04961
   R10        2.05285   0.00006  -0.00011   0.00005  -0.00006   2.05278
   R11        2.05146  -0.00010   0.00005   0.00001   0.00006   2.05151
   R12        2.05362   0.00000   0.00003  -0.00003   0.00000   2.05362
   R13        2.04978  -0.00002  -0.00009  -0.00014  -0.00023   2.04955
   R14        2.29308   0.00052   0.00137  -0.00187  -0.00049   2.29258
   R15        2.45673  -0.00006  -0.00137   0.00156   0.00019   2.45692
   R16        1.90383   0.00013   0.00015  -0.00030  -0.00015   1.90368
   R17        1.90861   0.00007  -0.00037   0.00018  -0.00019   1.90842
   R18        3.81801   0.00007   0.00533   0.00254   0.00786   3.82587
   R19        3.81546   0.00025  -0.00216   0.00563   0.00348   3.81894
   R20        4.39430   0.00058   0.04091  -0.03032   0.01059   4.40489
   R21        2.05526   0.00027   0.00072   0.00080   0.00152   2.05678
   R22        2.04938  -0.00007  -0.00028  -0.00025  -0.00053   2.04886
   R23        2.05496   0.00014   0.00008   0.00035   0.00043   2.05539
   R24        2.88556   0.00016   0.00009   0.00044   0.00053   2.88609
   R25        2.04955  -0.00001   0.00001  -0.00005  -0.00003   2.04952
   R26        2.88704  -0.00001  -0.00005   0.00020   0.00015   2.88719
   R27        2.91605   0.00004   0.00036   0.00176   0.00212   2.91818
   R28        2.05504   0.00008   0.00003   0.00021   0.00023   2.05527
   R29        2.04338  -0.00002  -0.00019  -0.00079  -0.00098   2.04239
   R30        2.05033   0.00002   0.00003  -0.00002   0.00001   2.05034
   R31        2.45720   0.00001  -0.00087  -0.00051  -0.00138   2.45582
   R32        1.81609   0.00005   0.00022  -0.00001   0.00021   1.81630
   R33        2.78936   0.00001  -0.00171  -0.00012  -0.00183   2.78753
   R34        2.86843  -0.00017  -0.00061   0.00084   0.00023   2.86866
   R35        2.05847  -0.00008  -0.00037  -0.00152  -0.00189   2.05658
   R36        1.90888  -0.00018  -0.00005  -0.00081  -0.00085   1.90803
   R37        1.90539  -0.00020   0.00036  -0.00063  -0.00027   1.90513
   R38        2.29032   0.00010   0.00124   0.00077   0.00201   2.29233
   R39        1.81610   0.00010   0.00019  -0.00002   0.00017   1.81628
    A1        1.96189   0.00065   0.00641  -0.00905  -0.00263   1.95926
    A2        1.94211  -0.00051  -0.00532  -0.00745  -0.01271   1.92939
    A3        1.90421  -0.00020  -0.00198   0.00268   0.00070   1.90491
    A4        1.84175  -0.00072   0.00499   0.00428   0.00922   1.85098
    A5        1.88026   0.00026  -0.00397   0.00736   0.00335   1.88361
    A6        1.93235   0.00056   0.00008   0.00268   0.00272   1.93507
    A7        1.96630   0.00061   0.00599   0.00243   0.00842   1.97472
    A8        1.91905  -0.00051  -0.00394   0.00181  -0.00213   1.91692
    A9        1.86707  -0.00004  -0.00262  -0.00301  -0.00563   1.86144
   A10        1.91846  -0.00003  -0.00024  -0.00104  -0.00129   1.91717
   A11        1.89545  -0.00022  -0.00136  -0.00153  -0.00288   1.89257
   A12        1.89548   0.00018   0.00208   0.00124   0.00332   1.89880
   A13        1.96544   0.00003  -0.00017   0.00011  -0.00006   1.96538
   A14        1.90376  -0.00005  -0.00151  -0.00044  -0.00195   1.90181
   A15        1.94368   0.00003   0.00103   0.00036   0.00139   1.94507
   A16        1.87715  -0.00003  -0.00007  -0.00043  -0.00051   1.87664
   A17        1.88731   0.00004   0.00080   0.00055   0.00135   1.88866
   A18        1.88365  -0.00002  -0.00010  -0.00018  -0.00028   1.88337
   A19        1.98226  -0.00047  -0.00096   0.00034  -0.00061   1.98164
   A20        1.93200   0.00006  -0.00053  -0.00021  -0.00074   1.93125
   A21        1.90894   0.00024   0.00148   0.00005   0.00153   1.91047
   A22        1.88508   0.00016  -0.00120   0.00081  -0.00038   1.88469
   A23        1.86593   0.00011   0.00125  -0.00076   0.00048   1.86641
   A24        1.88626  -0.00009   0.00003  -0.00027  -0.00024   1.88602
   A25        2.13249  -0.00129   0.00116  -0.00129  -0.00015   2.13234
   A26        2.00422   0.00073   0.00025  -0.00039  -0.00016   2.00407
   A27        2.14640   0.00057  -0.00142   0.00181   0.00037   2.14677
   A28        1.93896   0.00038  -0.00468  -0.00726  -0.01180   1.92716
   A29        1.91113   0.00126   0.00419   0.00620   0.01031   1.92145
   A30        1.95231  -0.00211  -0.00270   0.00761   0.00497   1.95728
   A31        1.85438  -0.00058  -0.00027   0.00003  -0.00024   1.85414
   A32        1.91336   0.00120  -0.00212   0.00850   0.00643   1.91978
   A33        1.89050  -0.00008   0.00593  -0.01575  -0.00985   1.88065
   A34        1.69504   0.00085   0.01235   0.00949   0.02179   1.71683
   A35        1.65125   0.00094   0.00328   0.01010   0.01333   1.66458
   A36        1.89244  -0.00008  -0.00045   0.00027  -0.00018   1.89227
   A37        1.97320   0.00006   0.00097   0.00169   0.00266   1.97586
   A38        1.86952   0.00002   0.00054  -0.00057  -0.00003   1.86949
   A39        1.94186   0.00020  -0.00090  -0.00139  -0.00229   1.93957
   A40        1.87757  -0.00011   0.00019   0.00054   0.00072   1.87829
   A41        1.90555  -0.00010  -0.00033  -0.00055  -0.00088   1.90467
   A42        1.88890   0.00003   0.00032   0.00072   0.00104   1.88994
   A43        1.89967   0.00023   0.00126   0.00242   0.00368   1.90335
   A44        1.88653  -0.00029  -0.00079  -0.00163  -0.00243   1.88409
   A45        1.90673  -0.00037  -0.00147  -0.00323  -0.00469   1.90203
   A46        1.94276   0.00032  -0.00105  -0.00213  -0.00317   1.93959
   A47        1.93805   0.00009   0.00177   0.00392   0.00567   1.94373
   A48        1.92543  -0.00012  -0.00085  -0.00081  -0.00166   1.92376
   A49        1.96611   0.00011   0.00106   0.00215   0.00321   1.96932
   A50        1.91213  -0.00001  -0.00033  -0.00128  -0.00161   1.91052
   A51        1.89203   0.00002  -0.00005   0.00024   0.00020   1.89223
   A52        1.88071   0.00002  -0.00027  -0.00072  -0.00099   1.87971
   A53        1.88506  -0.00002   0.00040   0.00034   0.00074   1.88580
   A54        1.92355  -0.00010  -0.00006  -0.00067  -0.00074   1.92281
   A55        2.01013   0.00008  -0.00113  -0.00474  -0.00590   2.00424
   A56        2.02166   0.00021   0.00003  -0.00302  -0.00303   2.01863
   A57        1.88956   0.00009   0.00176   0.00081   0.00259   1.89215
   A58        1.85536  -0.00040  -0.00309  -0.00190  -0.00504   1.85031
   A59        1.85348   0.00008   0.00285   0.00499   0.00786   1.86134
   A60        1.81726  -0.00008  -0.00001   0.00565   0.00565   1.82291
   A61        1.99022  -0.00044  -0.00683   0.00853   0.00194   1.99217
   A62        1.81740   0.00036   0.00237   0.00101   0.00311   1.82051
   A63        1.94691  -0.00012  -0.00045  -0.00674  -0.00755   1.93937
   A64        1.93893  -0.00029  -0.00199  -0.00811  -0.00960   1.92933
   A65        1.90594   0.00060   0.00631   0.00683   0.01343   1.91936
   A66        1.85887  -0.00013   0.00070  -0.00289  -0.00265   1.85622
   A67        2.02575   0.00017   0.00108   0.00012   0.00120   2.02694
   A68        2.13508   0.00018  -0.00139  -0.00234  -0.00373   2.13135
   A69        2.12200  -0.00035   0.00023   0.00220   0.00244   2.12444
   A70        1.93044   0.00004   0.00051  -0.00052   0.00000   1.93043
   A71        3.34629   0.00179   0.01563   0.01959   0.03512   3.38141
   A72        3.09112   0.00171   0.01662   0.00769   0.02459   3.11571
    D1        0.85478   0.00055  -0.01884   0.01167  -0.00720   0.84759
    D2        3.00120   0.00057  -0.01785   0.01336  -0.00450   2.99670
    D3       -1.22680   0.00048  -0.01895   0.01410  -0.00487  -1.23167
    D4        2.91627  -0.00028  -0.01189   0.00608  -0.00579   2.91049
    D5       -1.22049  -0.00026  -0.01089   0.00777  -0.00309  -1.22358
    D6        0.83470  -0.00034  -0.01199   0.00850  -0.00347   0.83123
    D7       -1.22975  -0.00005  -0.01656   0.00638  -0.01019  -1.23994
    D8        0.91667  -0.00003  -0.01557   0.00807  -0.00749   0.90918
    D9        2.97186  -0.00011  -0.01667   0.00880  -0.00787   2.96399
   D10        1.65839  -0.00036   0.02980  -0.01502   0.01475   1.67314
   D11       -1.49614  -0.00010   0.02889  -0.00404   0.02482  -1.47132
   D12       -0.46145   0.00036   0.02927  -0.00346   0.02586  -0.43559
   D13        2.66720   0.00062   0.02836   0.00753   0.03593   2.70313
   D14       -2.52636  -0.00005   0.02858  -0.01234   0.01623  -2.51013
   D15        0.60229   0.00021   0.02767  -0.00135   0.02631   0.62860
   D16        0.59290  -0.00016  -0.05305   0.01936  -0.03367   0.55924
   D17        2.63579   0.00013  -0.05361   0.01888  -0.03473   2.60106
   D18       -1.55150  -0.00048  -0.04508   0.00815  -0.03695  -1.58845
   D19        2.72553  -0.00012  -0.04515   0.00679  -0.03835   2.68717
   D20       -1.51477   0.00016  -0.04572   0.00632  -0.03941  -1.55419
   D21        0.58112  -0.00044  -0.03719  -0.00441  -0.04163   0.53949
   D22       -1.52794   0.00006  -0.04701   0.01919  -0.02779  -1.55573
   D23        0.51495   0.00035  -0.04757   0.01871  -0.02885   0.48609
   D24        2.61084  -0.00026  -0.03904   0.00799  -0.03107   2.57977
   D25       -1.12241  -0.00021  -0.00251  -0.00553  -0.00804  -1.13045
   D26        3.07822  -0.00016  -0.00130  -0.00476  -0.00606   3.07215
   D27        1.00108  -0.00012  -0.00084  -0.00448  -0.00532   0.99576
   D28        3.01403   0.00005  -0.00146  -0.00882  -0.01028   3.00375
   D29        0.93147   0.00010  -0.00025  -0.00805  -0.00830   0.92317
   D30       -1.14567   0.00014   0.00021  -0.00777  -0.00755  -1.15322
   D31        0.94260  -0.00002  -0.00303  -0.00880  -0.01184   0.93076
   D32       -1.13996   0.00003  -0.00182  -0.00803  -0.00986  -1.14982
   D33        3.06609   0.00007  -0.00136  -0.00775  -0.00911   3.05698
   D34        1.01187  -0.00024  -0.01728   0.00374  -0.01354   0.99833
   D35       -1.11210  -0.00016  -0.01465   0.00259  -0.01205  -1.12416
   D36        3.09459  -0.00024  -0.01529   0.00303  -0.01226   3.08233
   D37       -3.09702   0.00016  -0.01258   0.00735  -0.00523  -3.10225
   D38        1.06219   0.00024  -0.00994   0.00620  -0.00374   1.05845
   D39       -1.01430   0.00016  -0.01058   0.00664  -0.00395  -1.01825
   D40       -1.02561  -0.00001  -0.01312   0.00563  -0.00750  -1.03311
   D41        3.13360   0.00007  -0.01049   0.00449  -0.00601   3.12759
   D42        1.05711  -0.00001  -0.01113   0.00492  -0.00621   1.05089
   D43        3.12942  -0.00029  -0.00438  -0.01123  -0.01561   3.11381
   D44       -0.02523  -0.00004  -0.00527  -0.00017  -0.00545  -0.03068
   D45        1.75430   0.00009  -0.09005   0.04376  -0.04623   1.70808
   D46       -0.40457   0.00021  -0.08074   0.04165  -0.03919  -0.44376
   D47       -2.42095   0.00030  -0.08256   0.04577  -0.03686  -2.45781
   D48       -2.20175   0.00061  -0.11998   0.18898   0.06881  -2.13294
   D49        1.95328   0.00035  -0.12364   0.19797   0.07470   2.02798
   D50       -0.09831   0.00037  -0.12298   0.19672   0.07328  -0.02503
   D51        1.85387   0.00080  -0.11434   0.18299   0.06864   1.92251
   D52       -0.27428   0.00054  -0.11799   0.19198   0.07453  -0.19975
   D53       -2.32587   0.00056  -0.11733   0.19073   0.07311  -2.25276
   D54       -0.14974   0.00051  -0.11575   0.18414   0.06835  -0.08139
   D55       -2.27790   0.00025  -0.11940   0.19313   0.07424  -2.20365
   D56        1.95370   0.00027  -0.11874   0.19189   0.07282   2.02652
   D57        2.26124   0.00006  -0.03757   0.14176   0.10422   2.36545
   D58        0.14526   0.00042  -0.03289   0.14626   0.11285   0.25812
   D59       -1.85282   0.00043  -0.03480   0.15216   0.11769  -1.73513
   D60       -0.93255   0.00004  -0.00792  -0.00451  -0.01242  -0.94497
   D61       -2.99847  -0.00005  -0.00878  -0.00601  -0.01479  -3.01327
   D62        1.13818  -0.00011  -0.00930  -0.00730  -0.01661   1.12157
   D63       -3.06699  -0.00004  -0.00737  -0.00506  -0.01242  -3.07940
   D64        1.15028  -0.00013  -0.00823  -0.00656  -0.01479   1.13549
   D65       -0.99625  -0.00020  -0.00875  -0.00785  -0.01661  -1.01286
   D66        1.14655   0.00003  -0.00684  -0.00453  -0.01137   1.13519
   D67       -0.91937  -0.00005  -0.00771  -0.00603  -0.01373  -0.93311
   D68       -3.06590  -0.00012  -0.00823  -0.00732  -0.01555  -3.08145
   D69       -3.09772   0.00000   0.00227  -0.00849  -0.00621  -3.10394
   D70        1.06859  -0.00001   0.00220  -0.00970  -0.00749   1.06110
   D71       -1.03008  -0.00006   0.00123  -0.01065  -0.00941  -1.03949
   D72       -1.03854  -0.00004   0.00254  -0.00807  -0.00553  -1.04408
   D73        3.12777  -0.00005   0.00247  -0.00928  -0.00681   3.12096
   D74        1.02911  -0.00010   0.00149  -0.01023  -0.00874   1.02037
   D75        1.11079   0.00016   0.00138  -0.01036  -0.00899   1.10180
   D76       -1.00609   0.00015   0.00132  -0.01157  -0.01027  -1.01635
   D77       -3.10475   0.00011   0.00034  -0.01252  -0.01219  -3.11694
   D78        1.42652  -0.00026  -0.00800  -0.02197  -0.02996   1.39656
   D79       -0.75341   0.00005  -0.00257  -0.01214  -0.01471  -0.76811
   D80       -2.78561  -0.00004  -0.00382  -0.01803  -0.02185  -2.80746
   D81       -0.64563  -0.00030  -0.00728  -0.02059  -0.02787  -0.67351
   D82       -2.82556   0.00001  -0.00185  -0.01076  -0.01262  -2.83818
   D83        1.42542  -0.00008  -0.00310  -0.01665  -0.01976   1.40566
   D84       -2.77410  -0.00011  -0.00590  -0.01771  -0.02361  -2.79771
   D85        1.32916   0.00020  -0.00047  -0.00788  -0.00836   1.32080
   D86       -0.70305   0.00011  -0.00173  -0.01377  -0.01550  -0.71855
   D87       -3.10982   0.00026   0.00704  -0.00168   0.00535  -3.10447
   D88        0.00346   0.00006   0.00440  -0.00250   0.00190   0.00536
   D89       -2.72915   0.00025  -0.00684   0.02432   0.01745  -2.71170
   D90       -0.68209   0.00022  -0.00967   0.02559   0.01600  -0.66610
   D91        1.36309   0.00025  -0.00612   0.02145   0.01523   1.37831
   D92       -0.46502   0.00025  -0.01028   0.01497   0.00469  -0.46033
   D93        1.58204   0.00022  -0.01311   0.01624   0.00323   1.58527
   D94       -2.65597   0.00025  -0.00956   0.01210   0.00247  -2.65350
   D95        1.46299   0.00003  -0.01040   0.02262   0.01221   1.47520
   D96       -2.77314   0.00000  -0.01323   0.02389   0.01076  -2.76238
   D97       -0.72796   0.00004  -0.00968   0.01975   0.00999  -0.71797
   D98       -0.48019  -0.00045  -0.02725  -0.05467  -0.08191  -0.56210
   D99        2.68948  -0.00025  -0.02460  -0.05378  -0.07837   2.61111
   D100      -2.73766  -0.00037  -0.02309  -0.04426  -0.06736  -2.80501
   D101       0.43201  -0.00017  -0.02044  -0.04337  -0.06382   0.36820
   D102       1.59221  -0.00027  -0.02505  -0.05143  -0.07648   1.51573
   D103      -1.52130  -0.00008  -0.02240  -0.05054  -0.07294  -1.59424
         Item               Value     Threshold  Converged?
 Maximum Force            0.002107     0.000450     NO 
 RMS     Force            0.000379     0.000300     NO 
 Maximum Displacement     0.274431     0.001800     NO 
 RMS     Displacement     0.059180     0.001200     NO 
 Predicted change in Energy=-3.816085D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 04:38:31 2021, MaxMem=  4294967296 cpu:        77.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.861809   -0.356876   -0.742372
      2          6           0       -3.830010   -0.473146    0.458802
      3          6           0       -4.790828    0.705402    0.570257
      4          1           0       -4.281890    1.639814    0.776718
      5          1           0       -5.480601    0.521848    1.386894
      6          1           0       -5.373814    0.829771   -0.337861
      7          6           0       -4.618323   -1.777534    0.364402
      8          1           0       -3.989955   -2.661769    0.321510
      9          1           0       -5.256877   -1.776693   -0.514929
     10          1           0       -5.250904   -1.881575    1.239227
     11          6           0       -2.200534    0.998195   -0.814657
     12          8           0       -1.100161    1.205770   -0.347854
     13          7           0       -1.767495   -1.338952   -0.622273
     14          1           0       -2.092306   -2.172094   -0.158387
     15          1           0       -1.458971   -1.628431   -1.539277
     16         29           0       -0.165929   -0.580936    0.357142
     17          1           0        4.321471   -0.682590    1.024485
     18          1           0        3.516331    1.187197    2.432255
     19          1           0        3.845079    2.327937    1.130577
     20          6           0        4.139388    1.375266    1.565110
     21          6           0        4.081204    0.255687    0.527970
     22          1           0        4.922833    1.481004   -1.039271
     23          6           0        5.123270    0.527643   -0.555734
     24          1           0        5.149539   -0.241328   -1.314744
     25          8           0        3.376999   -1.740614   -1.390962
     26          6           0        2.664663    0.126875   -0.073256
     27          1           0        5.158844    1.477654    1.920766
     28          7           0        1.563355    0.319463    0.889005
     29          6           0        2.371029   -1.178654   -0.790049
     30          8           0        1.253495   -1.649081   -0.826192
     31          1           0        3.089619   -2.539340   -1.841795
     32          1           0        6.107796    0.587578   -0.103713
     33         17           0       -0.615909   -1.455058    2.470630
     34          1           0       -3.213618   -0.500301    1.354474
     35          1           0       -3.416686   -0.507078   -1.662399
     36          8           0       -2.899265    1.915198   -1.415709
     37          1           0       -2.433920    2.756105   -1.405421
     38          1           0        2.545906    0.890155   -0.839862
     39          1           0        1.795679   -0.093389    1.780655
     40          1           0        1.423187    1.303145    1.059554
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547175   0.000000
     3  C    2.563698   1.524654   0.000000
     4  H    2.882886   2.184002   1.083868   0.000000
     5  H    3.487693   2.139117   1.084609   1.749020   0.000000
     6  H    2.807477   2.171542   1.086286   1.758054   1.755278
     7  C    2.515663   1.527015   2.497419   3.458533   2.660107
     8  H    2.777965   2.198750   3.470030   4.335441   3.673211
     9  H    2.793557   2.164102   2.748750   3.780406   2.991701
    10  H    3.458211   2.147481   2.711391   3.681450   2.418885
    11  C    1.509544   2.538057   2.951836   2.697442   3.979017
    12  O    2.387657   3.304773   3.835925   3.402419   4.760815
    13  N    1.475269   2.484413   3.839538   4.141546   4.613728
    14  H    2.056257   2.507381   4.011599   4.494368   4.596277
    15  H    2.054230   3.308901   4.582377   4.900421   5.418457
    16  Cu   2.920086   3.667075   4.805182   4.695627   5.524696
    17  H    7.404551   8.173769   9.228588   8.914750   9.882440
    18  H    7.289930   7.785883   8.526902   7.984856   9.081864
    19  H    7.463142   8.197825   8.804855   8.163722   9.502419
    20  C    7.572420   8.255413   9.010395   8.462238   9.659414
    21  C    7.084803   7.945017   8.883524   8.480509   9.603995
    22  H    8.004161   9.092589   9.876606   9.383494  10.725563
    23  C    8.036086   9.065985   9.979419   9.563963  10.780349
    24  H    8.032599   9.155954  10.161714   9.841990  10.994597
    25  O    6.423248   7.547786   8.748873   8.647815   9.554700
    26  C    5.587810   6.543996   7.505542   7.160031   8.284526
    27  H    8.648045   9.313563  10.070563   9.511184  10.695625
    28  N    4.764546   5.468244   6.373869   5.993566   7.064430
    29  C    5.297186   6.364766   7.529429   7.393230   8.323393
    30  O    4.314226   5.373644   6.635323   6.635257   7.413416
    31  H    6.433612   7.579127   8.857076   8.869108   9.656292
    32  H    9.041775  10.010072  10.920080  10.479883  11.684057
    33  Cl   4.071051   3.916893   5.070401   5.087926   5.361704
    34  H    2.130987   1.087615   2.134552   2.460711   2.486977
    35  H    1.084850   2.161361   2.888447   3.362590   3.823169
    36  O    2.370043   3.175573   2.997612   2.606573   4.057007
    37  H    3.211444   3.981515   3.696445   3.069663   4.697999
    38  H    5.550493   6.648114   7.473302   7.056495   8.337800
    39  H    5.303516   5.791363   6.744273   6.399120   7.312853
    40  H    4.935970   5.577830   6.261845   5.721997   6.955564
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.803921   0.000000
     8  H    3.813225   1.085614   0.000000
     9  H    2.615087   1.086727   1.757294   0.000000
    10  H    3.139061   1.084575   1.743818   1.757300   0.000000
    11  C    3.213317   3.865301   4.229448   4.138969   4.670789
    12  O    4.290173   4.667427   4.874096   5.118719   5.411025
    13  N    4.217794   3.048459   2.753162   3.518369   3.986698
    14  H    4.451033   2.609550   2.017710   3.209046   3.466190
    15  H    4.776206   3.691576   3.306992   3.936414   4.707751
    16  Cu   5.440146   4.610392   4.353655   5.301707   5.322284
    17  H    9.906653   9.030754   8.572696   9.762766   9.649562
    18  H    9.318582   8.901587   8.695638   9.718010   9.365100
    19  H    9.454565   9.437748   9.324136  10.119351  10.023407
    20  C    9.716989   9.385060   9.161354  10.126757   9.944385
    21  C    9.511919   8.935464   8.584741   9.613426   9.600106
    22  H   10.341036  10.179490   9.922302  10.701122  10.954607
    23  C   10.503691  10.052817   9.694987  10.632924  10.800449
    24  H   10.622735  10.029486   9.595114  10.549433  10.834316
    25  O    9.181101   8.185832   7.619258   8.678280   9.021002
    26  C    8.073487   7.540571   7.226086   8.159010   8.271196
    27  H   10.791573  10.421685  10.168233  11.180815  10.959552
    28  N    7.063281   6.548722   6.328432   7.271896   7.169474
    29  C    8.013790   7.109322   6.625504   7.656258   7.918707
    30  O    7.092559   5.992685   5.462282   6.519058   6.828413
    31  H    9.232682   8.053572   7.403731   8.485646   8.915698
    32  H   11.486551  10.993750  10.616198  11.615277  11.701294
    33  Cl   5.978773   4.534259   4.178403   5.527712   4.814712
    34  H    3.049514   2.141206   2.518265   3.049386   2.464089
    35  H    2.715127   2.676922   2.984497   2.512948   3.697706
    36  O    2.909176   4.445247   5.015592   4.472113   5.195611
    37  H    3.673340   5.334583   5.895498   5.413716   6.036360
    38  H    7.935844   7.739057   7.528773   8.252338   8.532019
    39  H    7.532726   6.780969   6.496094   7.605377   7.290068
    40  H    6.955291   6.817160   6.750360   7.522477   7.397176
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213183   0.000000
    13  N    2.384699   2.645043   0.000000
    14  H    3.239311   3.525651   1.007382   0.000000
    15  H    2.823854   3.095307   1.009891   1.613549   0.000000
    16  Cu   2.829556   2.135914   2.024563   2.551173   2.523016
    17  H    6.981692   5.902822   6.341776   6.689868   6.393825
    18  H    6.577287   5.389003   6.605331   7.032288   6.960924
    19  H    6.488573   5.282084   6.929613   7.560704   7.135398
    20  C    6.782337   5.580416   6.858782   7.374836   7.071141
    21  C    6.466390   5.340063   6.170350   6.669140   6.206203
    22  H    7.143243   6.068795   7.272312   7.958219   7.116601
    23  C    7.343471   6.263718   7.139415   7.714337   6.995849
    24  H    7.470614   6.487505   7.037731   7.583491   6.756247
    25  O    6.240358   5.460239   5.217090   5.623051   4.839544
    26  C    4.997901   3.925980   4.700436   5.284057   4.715366
    27  H    7.865931   6.663011   7.897753   8.379899   8.087963
    28  N    4.186885   3.067521   4.016077   4.546290   4.338814
    29  C    5.063444   4.234404   4.145024   4.615980   3.928427
    30  O    4.351841   3.730775   3.043706   3.451651   2.804709
    31  H    6.446308   5.814806   5.149730   5.460867   4.648757
    32  H    8.348797   7.238537   8.124078   8.652194   8.014207
    33  Cl   4.395748   3.906196   3.302376   3.099293   4.101240
    34  H    2.824351   3.205510   2.588849   2.518131   3.567248
    35  H    2.112708   3.166727   2.119836   2.605439   2.259477
    36  O    1.300147   2.209157   3.535525   4.351781   3.827143
    37  H    1.869150   2.302368   4.222195   5.094992   4.493617
    38  H    4.747737   3.692627   4.860215   5.599535   4.782416
    39  H    4.888448   3.821552   4.474562   4.816360   4.896024
    40  H    4.091090   2.890946   4.470982   5.091106   4.863630
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.537889   0.000000
    18  H    4.581640   2.475111   0.000000
    19  H    5.014771   3.049833   1.761740   0.000000
    20  C    4.880744   2.135463   1.084209   1.087667   0.000000
    21  C    4.332120   1.088402   2.193877   2.170970   1.527253
    22  H    5.665427   3.049896   3.757135   2.566532   2.721721
    23  C    5.480685   2.145842   3.456203   2.778214   2.486859
    24  H    5.582538   2.520397   4.329902   3.779197   3.453598
    25  O    4.117409   2.801040   4.817518   4.809404   4.362145
    26  C    2.949320   2.145992   2.850826   2.772592   2.533286
    27  H    5.919115   2.484184   1.744659   1.753101   1.084558
    28  N    2.020896   2.937629   2.636038   3.049358   2.864922
    29  C    2.847713   2.709767   4.158391   4.261198   3.898253
    30  O    2.134473   3.711008   4.876717   5.134386   4.815950
    31  H    4.389677   3.630501   5.686534   5.752921   5.294635
    32  H    6.398237   2.465181   3.675101   3.110018   2.698158
    33  Cl   2.330966   5.202476   4.904936   6.000600   5.607455
    34  H    3.207737   7.544513   7.021500   7.607513   7.591364
    35  H    3.827717   8.193242   8.228213   8.280776   8.429370
    36  O    4.104243   8.052457   7.516427   7.220810   7.662861
    37  H    4.402983   7.960174   7.252222   6.785311   7.344328
    38  H    3.309226   3.016943   3.425888   2.763638   2.925475
    39  H    2.472246   2.701588   2.241679   3.238126   2.774235
    40  H    2.562896   3.513463   2.505794   2.630741   2.763790
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160089   0.000000
    23  C    1.527833   1.087603   0.000000
    24  H    2.187225   1.758894   1.080788   0.000000
    25  O    2.857170   3.590559   2.981956   2.322836   0.000000
    26  C    1.544233   2.804672   2.537351   2.802048   2.394011
    27  H    2.143454   2.969433   2.652704   3.663811   4.949724
    28  N    2.544401   4.043948   3.847545   4.246376   3.568119
    29  C    2.592144   3.694266   3.246719   2.978927   1.299566
    30  O    3.668492   4.827719   4.448194   4.171284   2.199229
    31  H    3.796209   4.490868   3.898215   3.130801   0.961146
    32  H    2.148546   1.754314   1.084992   1.752694   3.812446
    33  Cl   5.363157   7.184534   6.784405   7.003041   5.562081
    34  H    7.380315   8.709616   8.614479   8.782607   7.246518
    35  H    7.848432   8.595832   8.673304   8.577394   6.910097
    36  O    7.433627   7.843178   8.186936   8.333309   7.263405
    37  H    7.241336   7.475410   7.924590   8.154856   7.347616
    38  H    2.151895   2.457366   2.618195   2.878310   2.813427
    39  H    2.629582   4.495530   4.113059   4.566372   3.908079
    40  H    2.905995   4.084632   4.111103   4.680639   4.368853
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.467228   0.000000
    28  N    1.475098   3.915798   0.000000
    29  C    1.518031   4.709183   2.390798   0.000000
    30  O    2.390047   5.707363   2.629274   1.213049   0.000000
    31  H    3.227541   5.880034   4.237866   1.863869   2.279333
    32  H    3.473952   2.406504   4.659326   4.189757   5.393409
    33  Cl   4.442524   6.500071   3.224850   4.430601   3.794911
    34  H    6.081607   8.621549   4.869101   6.020583   5.101970
    35  H    6.317442   9.503576   5.656293   5.891489   4.879959
    36  O    5.996463   8.732504   5.270015   6.143237   5.504274
    37  H    5.889233   8.387374   5.213428   6.240877   5.773924
    38  H    1.088295   3.846254   2.068835   2.076785   2.849251
    39  H    2.059281   3.714658   1.009684   2.849096   3.083795
    40  H    2.051373   3.837613   1.008149   3.237092   3.507203
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.680592   0.000000
    33  Cl   5.788230   7.483837   0.000000
    34  H    7.355583   9.497292   2.984201   0.000000
    35  H    6.818671   9.713060   5.081825   3.023707   0.000000
    36  O    7.476041   9.198427   5.628141   3.688816   2.489177
    37  H    7.664310   8.908304   6.005234   4.339255   3.417635
    38  H    3.613991   3.649730   5.143584   6.318274   6.179104
    39  H    4.558410   4.754884   2.854114   5.043834   6.260552
    40  H    5.095048   4.879630   3.709007   4.983909   5.840403
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961132   0.000000
    38  H    5.570655   5.347924   0.000000
    39  H    6.024422   6.013336   2.897811   0.000000
    40  H    5.018478   4.802549   2.244736   1.615254   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.20D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.792337    0.527415   -0.755935
      2          6           0       -3.768541   -0.227409    0.177348
      3          6           0       -4.697069    0.701925    0.951134
      4          1           0       -4.163531    1.339701    1.646366
      5          1           0       -5.395143    0.103639    1.526567
      6          1           0       -5.272493    1.335515    0.282204
      7          6           0       -4.592000   -1.226045   -0.632847
      8          1           0       -3.987999   -1.944159   -1.178789
      9          1           0       -5.226490   -0.708973   -1.347714
     10          1           0       -5.230970   -1.793521    0.034979
     11          6           0       -2.093755    1.665743   -0.052432
     12          8           0       -0.990115    1.543148    0.436202
     13          7           0       -1.725963   -0.375542   -1.229152
     14          1           0       -2.075553   -1.316155   -1.317772
     15          1           0       -1.421561   -0.099388   -2.151626
     16         29           0       -0.108404   -0.349976   -0.011899
     17          1           0        4.371585   -0.925729    0.424731
     18          1           0        3.612087   -0.169810    2.655856
     19          1           0        3.977681    1.500266    2.230518
     20          6           0        4.243813    0.462598    2.042267
     21          6           0        4.159347    0.134025    0.553171
     22          1           0        5.041095    2.011882   -0.048624
     23          6           0        5.213160    0.948114   -0.195836
     24          1           0        5.221554    0.747329   -1.257776
     25          8           0        3.408812   -0.397180   -2.151998
     26          6           0        2.742407    0.405773    0.002638
     27          1           0        5.264155    0.318822    2.380641
     28          7           0        1.642669    0.044096    0.916795
     29          6           0        2.416088   -0.252028   -1.325983
     30          8           0        1.286211   -0.590112   -1.609823
     31          1           0        3.101531   -0.789928   -2.973660
     32          1           0        6.197004    0.715484    0.198047
     33         17           0       -0.591356   -2.259831    1.234140
     34          1           0       -3.156997   -0.774851    0.890950
     35          1           0       -3.347160    0.941401   -1.591211
     36          8           0       -2.764413    2.778986   -0.016508
     37          1           0       -2.276176    3.452633    0.464740
     38          1           0        2.647986    1.472341   -0.192047
     39          1           0        1.859707   -0.808448    1.412299
     40          1           0        1.528862    0.759072    1.618380
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6101973      0.1736797      0.1666247
 Leave Link  202 at Sat Jul 24 04:38:31 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2153.8721569568 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2771
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.33D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.39%
 GePol: Cavity surface area                          =    368.469 Ang**2
 GePol: Cavity volume                                =    399.098 Ang**3
 Leave Link  301 at Sat Jul 24 04:38:31 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.95D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   589   589   589   589   589 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 04:38:34 2021, MaxMem=  4294967296 cpu:        36.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 04:38:34 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999374   -0.035095    0.000393    0.004479 Ang=  -4.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75153764728    
 Leave Link  401 at Sat Jul 24 04:38:43 2021, MaxMem=  4294967296 cpu:       130.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23035323.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2770.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.83D-15 for   2174   1398.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2770.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.49D-08 for   2412   2407.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    271.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.29D-15 for   2432   1029.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    207.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.31D-16 for   2460    216.
 E= -2905.08456184517    
 DIIS: error= 3.45D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.08456184517     IErMin= 1 ErrMin= 3.45D-03
 ErrMax= 3.45D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-02 BMatP= 4.85D-02
 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.45D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.466 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.89D-03 MaxDP=4.66D-01              OVMax= 2.36D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.38D-03    CP:  1.06D+00
 E= -2905.10241695384     Delta-E=       -0.017855108670 Rises=F Damp=F
 DIIS: error= 7.38D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10241695384     IErMin= 2 ErrMin= 7.38D-04
 ErrMax= 7.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-03 BMatP= 4.85D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.38D-03
 Coeff-Com: -0.119D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.118D+00 0.112D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.27D-04 MaxDP=6.13D-02 DE=-1.79D-02 OVMax= 6.29D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.12D-04    CP:  1.06D+00  1.09D+00
 E= -2905.10308701141     Delta-E=       -0.000670057570 Rises=F Damp=F
 DIIS: error= 3.21D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10308701141     IErMin= 3 ErrMin= 3.21D-04
 ErrMax= 3.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-04 BMatP= 1.54D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03
 Coeff-Com: -0.627D-01 0.458D+00 0.605D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.625D-01 0.456D+00 0.606D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.73D-05 MaxDP=6.62D-03 DE=-6.70D-04 OVMax= 3.07D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.42D-05    CP:  1.06D+00  1.08D+00  9.65D-01
 E= -2905.10318795033     Delta-E=       -0.000100938917 Rises=F Damp=F
 DIIS: error= 1.64D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10318795033     IErMin= 4 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 5.66D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03
 Coeff-Com: -0.396D-02-0.199D-01 0.277D+00 0.747D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.396D-02-0.199D-01 0.276D+00 0.747D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.57D-05 MaxDP=4.44D-03 DE=-1.01D-04 OVMax= 1.55D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.24D-05    CP:  1.06D+00  1.09D+00  1.00D+00  8.62D-01
 E= -2905.10321420287     Delta-E=       -0.000026252538 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10321420287     IErMin= 5 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.02D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com:  0.369D-02-0.506D-01 0.688D-01 0.333D+00 0.645D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.368D-02-0.505D-01 0.687D-01 0.333D+00 0.645D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=2.10D-03 DE=-2.63D-05 OVMax= 1.17D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.05D-06    CP:  1.06D+00  1.09D+00  1.02D+00  9.31D-01  8.59D-01
 E= -2905.10322120410     Delta-E=       -0.000007001238 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10322120410     IErMin= 6 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-06 BMatP= 1.43D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03
 Coeff-Com:  0.205D-02-0.160D-01-0.252D-01-0.124D-01 0.235D+00 0.816D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.204D-02-0.160D-01-0.252D-01-0.124D-01 0.235D+00 0.816D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.13D-06 MaxDP=1.14D-03 DE=-7.00D-06 OVMax= 1.42D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.35D-06    CP:  1.06D+00  1.09D+00  1.02D+00  9.59D-01  1.02D+00
                    CP:  1.23D+00
 E= -2905.10322684974     Delta-E=       -0.000005645637 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10322684974     IErMin= 7 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 4.88D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.542D-03 0.146D-01-0.476D-01-0.162D+00-0.151D+00 0.470D+00
 Coeff-Com:  0.876D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.542D-03 0.146D-01-0.475D-01-0.162D+00-0.151D+00 0.470D+00
 Coeff:      0.876D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.89D-06 MaxDP=1.04D-03 DE=-5.65D-06 OVMax= 1.83D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.32D-06    CP:  1.06D+00  1.09D+00  1.02D+00  9.60D-01  1.15D+00
                    CP:  1.50D+00  1.49D+00
 E= -2905.10323307740     Delta-E=       -0.000006227661 Rises=F Damp=F
 DIIS: error= 9.09D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10323307740     IErMin= 8 ErrMin= 9.09D-05
 ErrMax= 9.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 3.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-02 0.202D-01 0.154D-01-0.111D-01-0.241D+00-0.726D+00
 Coeff-Com:  0.126D+00 0.182D+01
 Coeff:     -0.219D-02 0.202D-01 0.154D-01-0.111D-01-0.241D+00-0.726D+00
 Coeff:      0.126D+00 0.182D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.30D-03 DE=-6.23D-06 OVMax= 3.91D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.03D-06    CP:  1.06D+00  1.09D+00  1.02D+00  9.75D-01  1.26D+00
                    CP:  1.98D+00  2.39D+00  2.78D+00
 E= -2905.10324331897     Delta-E=       -0.000010241572 Rises=F Damp=F
 DIIS: error= 6.22D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10324331897     IErMin= 9 ErrMin= 6.22D-05
 ErrMax= 6.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 2.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.510D-03-0.569D-02 0.540D-01 0.162D+00 0.352D-01-0.827D+00
 Coeff-Com: -0.867D+00 0.907D+00 0.154D+01
 Coeff:     -0.510D-03-0.569D-02 0.540D-01 0.162D+00 0.352D-01-0.827D+00
 Coeff:     -0.867D+00 0.907D+00 0.154D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=2.26D-03 DE=-1.02D-05 OVMax= 5.34D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  1.06D+00  1.09D+00  1.01D+00  9.74D-01  1.47D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  2.07D+00
 E= -2905.10325127364     Delta-E=       -0.000007954662 Rises=F Damp=F
 DIIS: error= 2.42D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10325127364     IErMin=10 ErrMin= 2.42D-05
 ErrMax= 2.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 1.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.940D-03-0.139D-01 0.142D-01 0.734D-01 0.132D+00 0.583D-02
 Coeff-Com: -0.417D+00-0.519D+00 0.651D+00 0.107D+01
 Coeff:      0.940D-03-0.139D-01 0.142D-01 0.734D-01 0.132D+00 0.583D-02
 Coeff:     -0.417D+00-0.519D+00 0.651D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.76D-06 MaxDP=1.19D-03 DE=-7.95D-06 OVMax= 3.03D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.48D-06    CP:  1.06D+00  1.09D+00  1.01D+00  9.73D-01  1.53D+00
                    CP:  2.45D+00  3.00D+00  3.00D+00  2.88D+00  1.56D+00
 E= -2905.10325271076     Delta-E=       -0.000001437129 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10325271076     IErMin=11 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 3.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.965D-04-0.443D-03-0.270D-02-0.608D-02 0.952D-04 0.698D-01
 Coeff-Com:  0.217D-01-0.690D-01-0.967D-01 0.510D-01 0.103D+01
 Coeff:      0.965D-04-0.443D-03-0.270D-02-0.608D-02 0.952D-04 0.698D-01
 Coeff:      0.217D-01-0.690D-01-0.967D-01 0.510D-01 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.57D-06 MaxDP=4.56D-04 DE=-1.44D-06 OVMax= 2.92D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.31D-07    CP:  1.06D+00  1.09D+00  1.01D+00  9.70D-01  1.55D+00
                    CP:  2.45D+00  3.00D+00  3.00D+00  2.92D+00  1.66D+00
                    CP:  9.47D-01
 E= -2905.10325273716     Delta-E=       -0.000000026392 Rises=F Damp=F
 DIIS: error= 1.89D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10325273716     IErMin=12 ErrMin= 1.89D-06
 ErrMax= 1.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-09 BMatP= 1.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-03 0.209D-02-0.323D-02-0.134D-01-0.232D-01 0.288D-01
 Coeff-Com:  0.632D-01 0.734D-01-0.150D+00-0.156D+00 0.429D+00 0.749D+00
 Coeff:     -0.114D-03 0.209D-02-0.323D-02-0.134D-01-0.232D-01 0.288D-01
 Coeff:      0.632D-01 0.734D-01-0.150D+00-0.156D+00 0.429D+00 0.749D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.62D-07 MaxDP=1.49D-04 DE=-2.64D-08 OVMax= 6.55D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.97D-07    CP:  1.06D+00  1.09D+00  1.01D+00  9.69D-01  1.55D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  2.92D+00  1.67D+00
                    CP:  1.01D+00  1.18D+00
 E= -2905.10325274167     Delta-E=       -0.000000004509 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10325274167     IErMin=13 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 7.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-04 0.257D-03-0.427D-04-0.277D-03-0.274D-02-0.472D-02
 Coeff-Com: -0.170D-02 0.219D-01-0.691D-02-0.185D-01-0.797D-01 0.122D+00
 Coeff-Com:  0.970D+00
 Coeff:     -0.226D-04 0.257D-03-0.427D-04-0.277D-03-0.274D-02-0.472D-02
 Coeff:     -0.170D-02 0.219D-01-0.691D-02-0.185D-01-0.797D-01 0.122D+00
 Coeff:      0.970D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.06D-07 MaxDP=3.44D-05 DE=-4.51D-09 OVMax= 3.08D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  1.06D+00  1.09D+00  1.01D+00  9.68D-01  1.55D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  2.91D+00  1.68D+00
                    CP:  1.01D+00  1.26D+00  1.14D+00
 E= -2905.10325274346     Delta-E=       -0.000000001799 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10325274346     IErMin=14 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-10 BMatP= 1.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-04-0.375D-03 0.587D-03 0.248D-02 0.420D-02-0.556D-02
 Coeff-Com: -0.119D-01-0.123D-01 0.272D-01 0.291D-01-0.950D-01-0.150D+00
 Coeff-Com:  0.804D-01 0.113D+01
 Coeff:      0.190D-04-0.375D-03 0.587D-03 0.248D-02 0.420D-02-0.556D-02
 Coeff:     -0.119D-01-0.123D-01 0.272D-01 0.291D-01-0.950D-01-0.150D+00
 Coeff:      0.804D-01 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.77D-05 DE=-1.80D-09 OVMax= 3.57D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.47D-08    CP:  1.06D+00  1.09D+00  1.01D+00  9.68D-01  1.55D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  2.91D+00  1.69D+00
                    CP:  1.00D+00  1.29D+00  1.31D+00  1.58D+00
 E= -2905.10325274507     Delta-E=       -0.000000001602 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10325274507     IErMin=15 ErrMin= 1.28D-06
 ErrMax= 1.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-10 BMatP= 8.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.104D-03-0.194D-04-0.100D-03 0.132D-02 0.284D-02
 Coeff-Com:  0.263D-02-0.121D-01 0.325D-02 0.755D-02 0.381D-01-0.853D-01
 Coeff-Com: -0.605D+00 0.991D-01 0.155D+01
 Coeff:      0.101D-04-0.104D-03-0.194D-04-0.100D-03 0.132D-02 0.284D-02
 Coeff:      0.263D-02-0.121D-01 0.325D-02 0.755D-02 0.381D-01-0.853D-01
 Coeff:     -0.605D+00 0.991D-01 0.155D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=3.20D-05 DE=-1.60D-09 OVMax= 5.77D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.13D-08    CP:  1.06D+00  1.09D+00  1.01D+00  9.68D-01  1.55D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  2.91D+00  1.69D+00
                    CP:  9.96D-01  1.30D+00  1.49D+00  2.53D+00  2.15D+00
 E= -2905.10325274718     Delta-E=       -0.000000002116 Rises=F Damp=F
 DIIS: error= 9.63D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10325274718     IErMin=16 ErrMin= 9.63D-07
 ErrMax= 9.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 6.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-04 0.425D-03-0.662D-03-0.272D-02-0.437D-02 0.583D-02
 Coeff-Com:  0.128D-01 0.132D-01-0.291D-01-0.334D-01 0.111D+00 0.190D+00
 Coeff-Com: -0.593D-01-0.141D+01-0.988D-01 0.230D+01
 Coeff:     -0.217D-04 0.425D-03-0.662D-03-0.272D-02-0.437D-02 0.583D-02
 Coeff:      0.128D-01 0.132D-01-0.291D-01-0.334D-01 0.111D+00 0.190D+00
 Coeff:     -0.593D-01-0.141D+01-0.988D-01 0.230D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.24D-07 MaxDP=6.50D-05 DE=-2.12D-09 OVMax= 1.11D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.92D-07    CP:  1.06D+00  1.09D+00  1.01D+00  9.68D-01  1.55D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  2.91D+00  1.70D+00
                    CP:  9.95D-01  1.26D+00  1.64D+00  3.00D+00  3.00D+00
                    CP:  2.93D+00
 E= -2905.10325274969     Delta-E=       -0.000000002507 Rises=F Damp=F
 DIIS: error= 3.83D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10325274969     IErMin=17 ErrMin= 3.83D-07
 ErrMax= 3.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-11 BMatP= 3.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.253D-05 0.381D-04-0.563D-04-0.147D-03-0.228D-03-0.131D-02
 Coeff-Com:  0.130D-02 0.253D-02-0.231D-02-0.421D-02 0.712D-02 0.573D-01
 Coeff-Com:  0.210D+00-0.212D+00-0.626D+00 0.259D+00 0.131D+01
 Coeff:     -0.253D-05 0.381D-04-0.563D-04-0.147D-03-0.228D-03-0.131D-02
 Coeff:      0.130D-02 0.253D-02-0.231D-02-0.421D-02 0.712D-02 0.573D-01
 Coeff:      0.210D+00-0.212D+00-0.626D+00 0.259D+00 0.131D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.79D-07 MaxDP=3.57D-05 DE=-2.51D-09 OVMax= 5.69D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.37D-08    CP:  1.06D+00  1.09D+00  1.01D+00  9.67D-01  1.55D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  2.91D+00  1.70D+00
                    CP:  9.96D-01  1.23D+00  1.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00
 E= -2905.10325275030     Delta-E=       -0.000000000612 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10325275030     IErMin=18 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 9.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-05-0.491D-04 0.983D-04 0.340D-03 0.705D-03-0.213D-02
 Coeff-Com: -0.206D-03-0.192D-02 0.429D-02 0.309D-02-0.186D-01-0.178D-01
 Coeff-Com:  0.753D-01 0.255D+00-0.167D+00-0.478D+00 0.408D+00 0.939D+00
 Coeff:      0.199D-05-0.491D-04 0.983D-04 0.340D-03 0.705D-03-0.213D-02
 Coeff:     -0.206D-03-0.192D-02 0.429D-02 0.309D-02-0.186D-01-0.178D-01
 Coeff:      0.753D-01 0.255D+00-0.167D+00-0.478D+00 0.408D+00 0.939D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.45D-08 MaxDP=1.25D-05 DE=-6.12D-10 OVMax= 1.73D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.06D+00  1.09D+00  1.01D+00  9.67D-01  1.55D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  2.91D+00  1.70D+00
                    CP:  9.97D-01  1.22D+00  1.66D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  1.30D+00
 E= -2905.10325275035     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 4.21D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10325275035     IErMin=19 ErrMin= 4.21D-08
 ErrMax= 4.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 2.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-06-0.779D-05 0.305D-04 0.631D-04 0.105D-03-0.336D-03
 Coeff-Com:  0.255D-04-0.455D-03 0.109D-02 0.488D-03-0.659D-02-0.136D-01
 Coeff-Com: -0.224D-01 0.101D+00 0.796D-01-0.165D+00-0.156D+00 0.244D+00
 Coeff-Com:  0.938D+00
 Coeff:      0.231D-06-0.779D-05 0.305D-04 0.631D-04 0.105D-03-0.336D-03
 Coeff:      0.255D-04-0.455D-03 0.109D-02 0.488D-03-0.659D-02-0.136D-01
 Coeff:     -0.224D-01 0.101D+00 0.796D-01-0.165D+00-0.156D+00 0.244D+00
 Coeff:      0.938D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.19D-08 MaxDP=4.55D-06 DE=-4.46D-11 OVMax= 4.22D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.37D-09    CP:  1.06D+00  1.09D+00  1.01D+00  9.67D-01  1.55D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  2.91D+00  1.70D+00
                    CP:  9.99D-01  1.22D+00  1.66D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.95D+00  1.38D+00  1.26D+00
 E= -2905.10325275036     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 2.37D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10325275036     IErMin=20 ErrMin= 2.37D-08
 ErrMax= 2.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-13 BMatP= 3.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-07 0.118D-05-0.204D-05-0.341D-05-0.474D-04 0.220D-03
 Coeff-Com: -0.237D-03 0.197D-03-0.141D-03-0.251D-04 0.977D-04-0.117D-02
 Coeff-Com: -0.113D-01-0.847D-02 0.296D-01 0.209D-01-0.628D-01-0.527D-01
 Coeff-Com:  0.158D+00 0.928D+00
 Coeff:     -0.522D-07 0.118D-05-0.204D-05-0.341D-05-0.474D-04 0.220D-03
 Coeff:     -0.237D-03 0.197D-03-0.141D-03-0.251D-04 0.977D-04-0.117D-02
 Coeff:     -0.113D-01-0.847D-02 0.296D-01 0.209D-01-0.628D-01-0.527D-01
 Coeff:      0.158D+00 0.928D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.35D-09 MaxDP=6.93D-07 DE=-1.55D-11 OVMax= 5.25D-07

 Error on total polarization charges =  0.01648
 SCF Done:  E(UBHandHLYP) =  -2905.10325275     A.U. after   20 cycles
            NFock= 20  Conv=0.44D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900713008342D+03 PE=-1.118197697019D+04 EE= 3.222288552145D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Sat Jul 24 04:50:50 2021, MaxMem=  4294967296 cpu:     10865.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10746918D+03


 **** Warning!!: The largest beta MO coefficient is  0.11078302D+03

 Leave Link  801 at Sat Jul 24 04:50:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 04:50:54 2021, MaxMem=  4294967296 cpu:        59.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 04:50:55 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 05:06:59 2021, MaxMem=  4294967296 cpu:     14380.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 2.07D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.43D+01 5.41D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.63D-01 1.13D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.43D-03 1.26D-02.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.63D-05 5.83D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.90D-07 4.98D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.70D-09 3.48D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.53D-11 3.78D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.11D-13 2.43D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.03D-15 4.75D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.90D-16 1.35D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   867 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.81 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 06:41:51 2021, MaxMem=  4294967296 cpu:     85239.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Sat Jul 24 06:42:27 2021, MaxMem=  4294967296 cpu:       528.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 06:42:27 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 06:53:06 2021, MaxMem=  4294967296 cpu:      9554.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.58972501D-01 3.22185098D+00-2.36193355D+00
 Polarizability= 2.42927905D+02 5.52195075D+00 2.07812446D+02
                 1.96440872D+00 3.96823629D-01 2.02678586D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000238690    0.000106459   -0.000030410
      2        6          -0.000013590    0.000092261    0.000026795
      3        6          -0.000012735   -0.000017666    0.000007220
      4        1           0.000036653    0.000099829   -0.000013297
      5        1           0.000009487    0.000024857    0.000001235
      6        1          -0.000035423   -0.000038088   -0.000034935
      7        6           0.000076715    0.000029674    0.000032990
      8        1           0.000005696    0.000102687   -0.000009470
      9        1           0.000058297    0.000020461   -0.000020402
     10        1          -0.000009956   -0.000028688    0.000006396
     11        6           0.000067462    0.000137504   -0.000189564
     12        8           0.000046425    0.000208675   -0.000145009
     13        7          -0.000148452    0.000245177    0.000535552
     14        1          -0.000072557   -0.000071337    0.000047790
     15        1           0.000159381   -0.000595424    0.000191804
     16       29           0.000316881   -0.000293926    0.000004361
     17        1          -0.000003818    0.000039967   -0.000050654
     18        1          -0.000040789    0.000014554    0.000013641
     19        1           0.000112308    0.000035558    0.000067458
     20        6          -0.000002409    0.000034383    0.000023498
     21        6          -0.000064035   -0.000030375    0.000045870
     22        1          -0.000000325   -0.000016106    0.000012501
     23        6          -0.000037081    0.000002484    0.000048909
     24        1           0.000000530   -0.000040843   -0.000004031
     25        8           0.000153172    0.000106911    0.000031968
     26        6          -0.000106113    0.000344889   -0.000244912
     27        1          -0.000024672    0.000048768   -0.000012544
     28        7          -0.000337662   -0.000430461    0.000600049
     29        6          -0.000196402   -0.000287749   -0.000201411
     30        8           0.000180911    0.000119251    0.000128898
     31        1           0.000017323    0.000107741   -0.000097631
     32        1           0.000010758   -0.000027612    0.000019934
     33       17           0.000160048    0.000067770   -0.000524004
     34        1          -0.000272615   -0.000139377   -0.000037798
     35        1          -0.000021525   -0.000102284    0.000084940
     36        8           0.000059895   -0.000017559   -0.000171007
     37        1           0.000029952    0.000039024   -0.000015966
     38        1           0.000049200    0.000295482   -0.000394203
     39        1           0.000215784    0.000052152    0.000207326
     40        1          -0.000128028   -0.000239024    0.000058115
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000600049 RMS     0.000165195
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 24 06:53:06 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001162442 RMS     0.000215478
 Search for a local minimum.
 Step number   6 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21548D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.87D-04 DEPred=-3.82D-04 R= 7.53D-01
 TightC=F SS=  1.41D+00  RLast= 3.88D-01 DXNew= 7.1352D-01 1.1635D+00
 Trust test= 7.53D-01 RLast= 3.88D-01 DXMaxT set to 7.14D-01
 ITU=  1  1  1  0 -1  0
     Eigenvalues ---   -0.00105   0.00017   0.00096   0.00119   0.00157
     Eigenvalues ---    0.00253   0.00271   0.00283   0.00346   0.00388
     Eigenvalues ---    0.00761   0.00862   0.01956   0.01997   0.02080
     Eigenvalues ---    0.02378   0.03522   0.03694   0.03724   0.03799
     Eigenvalues ---    0.03835   0.04047   0.04330   0.04350   0.04440
     Eigenvalues ---    0.04518   0.04544   0.04704   0.04740   0.04752
     Eigenvalues ---    0.04806   0.04831   0.04864   0.04918   0.04955
     Eigenvalues ---    0.05030   0.05064   0.05086   0.05355   0.05821
     Eigenvalues ---    0.05944   0.06038   0.06395   0.07818   0.07956
     Eigenvalues ---    0.08298   0.08493   0.09146   0.09996   0.11151
     Eigenvalues ---    0.12683   0.12725   0.13128   0.13140   0.13657
     Eigenvalues ---    0.13886   0.14515   0.14553   0.14924   0.15178
     Eigenvalues ---    0.15858   0.15893   0.15923   0.16102   0.17708
     Eigenvalues ---    0.18474   0.19069   0.19340   0.19841   0.20197
     Eigenvalues ---    0.21276   0.21480   0.25515   0.25857   0.26210
     Eigenvalues ---    0.28266   0.28685   0.28911   0.30915   0.31166
     Eigenvalues ---    0.31888   0.31964   0.34007   0.34336   0.34887
     Eigenvalues ---    0.34927   0.34998   0.35024   0.35111   0.35222
     Eigenvalues ---    0.35310   0.35522   0.35589   0.35650   0.36028
     Eigenvalues ---    0.36191   0.36270   0.36302   0.36454   0.37673
     Eigenvalues ---    0.38867   0.41492   0.47023   0.47032   0.47684
     Eigenvalues ---    0.47986   0.49850   0.50788   0.54952   0.55025
     Eigenvalues ---    0.85347   0.86455   0.89711   1.10556
 Eigenvalue     1 is  -1.05D-03 should be greater than     0.000000 Eigenvector:
                          D53       D51       D56       D50       D52
   1                    0.28193   0.26522   0.25429   0.25042   0.24951
                          D54       D48       D55       D49       D45
   1                    0.23758   0.23370   0.22188   0.21800   0.17808
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.64157404D-03 EMin=-1.04999889D-03
 Quartic linear search produced a step of  0.61251.
 Iteration  1 RMS(Cart)=  0.29600770 RMS(Int)=  0.02627181
 Iteration  2 RMS(Cart)=  0.09242003 RMS(Int)=  0.00142496
 Iteration  3 RMS(Cart)=  0.00302987 RMS(Int)=  0.00035454
 Iteration  4 RMS(Cart)=  0.00000277 RMS(Int)=  0.00035454
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00035454
 ITry= 1 IFail=0 DXMaxC= 1.37D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92374   0.00007   0.00265  -0.00434  -0.00170   2.92204
    R2        2.85263   0.00048  -0.00181   0.00559   0.00378   2.85641
    R3        2.78786   0.00061   0.00055   0.00064   0.00120   2.78905
    R4        2.05007  -0.00005  -0.00014   0.00072   0.00058   2.05065
    R5        2.88118   0.00006  -0.00041   0.00046   0.00005   2.88123
    R6        2.88564  -0.00018   0.00062  -0.00167  -0.00105   2.88459
    R7        2.05529  -0.00018   0.00034  -0.00036  -0.00002   2.05527
    R8        2.04821   0.00011  -0.00018   0.00028   0.00010   2.04832
    R9        2.04961   0.00000   0.00013  -0.00004   0.00009   2.04970
   R10        2.05278   0.00004  -0.00004  -0.00017  -0.00021   2.05257
   R11        2.05151  -0.00009   0.00004  -0.00096  -0.00092   2.05059
   R12        2.05362  -0.00001   0.00000  -0.00003  -0.00003   2.05358
   R13        2.04955   0.00001  -0.00014   0.00036   0.00022   2.04977
   R14        2.29258   0.00003  -0.00030  -0.00123  -0.00153   2.29105
   R15        2.45692   0.00005   0.00012   0.00136   0.00148   2.45841
   R16        1.90368   0.00010  -0.00009   0.00006  -0.00003   1.90365
   R17        1.90842   0.00005  -0.00011   0.00061   0.00050   1.90892
   R18        3.82587  -0.00001   0.00482  -0.00892  -0.00411   3.82176
   R19        3.81894  -0.00010   0.00213   0.00163   0.00378   3.82272
   R20        4.40489  -0.00053   0.00649  -0.08847  -0.08198   4.32290
   R21        2.05678  -0.00005   0.00093  -0.00030   0.00063   2.05741
   R22        2.04886   0.00004  -0.00032  -0.00008  -0.00040   2.04846
   R23        2.05539  -0.00004   0.00027  -0.00147  -0.00120   2.05419
   R24        2.88609   0.00013   0.00033   0.00002   0.00035   2.88644
   R25        2.04952  -0.00002  -0.00002   0.00007   0.00005   2.04957
   R26        2.88719  -0.00008   0.00009  -0.00058  -0.00048   2.88670
   R27        2.91818   0.00004   0.00130   0.00576   0.00706   2.92524
   R28        2.05527  -0.00002   0.00014  -0.00051  -0.00037   2.05490
   R29        2.04239   0.00004  -0.00060  -0.00047  -0.00108   2.04132
   R30        2.05034   0.00002   0.00001   0.00019   0.00020   2.05053
   R31        2.45582   0.00007  -0.00085   0.00488   0.00403   2.45985
   R32        1.81630  -0.00004   0.00013  -0.00122  -0.00109   1.81522
   R33        2.78753   0.00038  -0.00112   0.00057  -0.00055   2.78698
   R34        2.86866   0.00001   0.00014  -0.00035  -0.00021   2.86846
   R35        2.05658   0.00048  -0.00116   0.00248   0.00132   2.05790
   R36        1.90803   0.00022  -0.00052  -0.00096  -0.00148   1.90655
   R37        1.90513  -0.00021  -0.00016  -0.00037  -0.00053   1.90460
   R38        2.29233  -0.00021   0.00123  -0.00436  -0.00313   2.28920
   R39        1.81628   0.00006   0.00011  -0.00030  -0.00019   1.81608
    A1        1.95926   0.00013  -0.00161   0.00873   0.00716   1.96643
    A2        1.92939   0.00040  -0.00779   0.01538   0.00761   1.93701
    A3        1.90491  -0.00015   0.00043  -0.00170  -0.00127   1.90364
    A4        1.85098  -0.00015   0.00565  -0.01585  -0.01026   1.84072
    A5        1.88361  -0.00009   0.00205  -0.00387  -0.00186   1.88175
    A6        1.93507  -0.00016   0.00167  -0.00342  -0.00181   1.93326
    A7        1.97472  -0.00004   0.00515  -0.00735  -0.00219   1.97253
    A8        1.91692  -0.00015  -0.00130  -0.00063  -0.00194   1.91498
    A9        1.86144   0.00015  -0.00345   0.00870   0.00526   1.86670
   A10        1.91717   0.00014  -0.00079   0.00255   0.00176   1.91892
   A11        1.89257  -0.00004  -0.00176  -0.00050  -0.00225   1.89032
   A12        1.89880  -0.00006   0.00204  -0.00256  -0.00053   1.89828
   A13        1.96538   0.00002  -0.00004  -0.00138  -0.00142   1.96396
   A14        1.90181   0.00002  -0.00119   0.00231   0.00111   1.90292
   A15        1.94507  -0.00003   0.00085   0.00020   0.00105   1.94611
   A16        1.87664  -0.00002  -0.00031   0.00058   0.00027   1.87691
   A17        1.88866   0.00001   0.00083  -0.00103  -0.00021   1.88846
   A18        1.88337   0.00000  -0.00017  -0.00065  -0.00082   1.88255
   A19        1.98164  -0.00009  -0.00038  -0.00144  -0.00182   1.97982
   A20        1.93125  -0.00007  -0.00046  -0.00233  -0.00279   1.92847
   A21        1.91047   0.00008   0.00094   0.00283   0.00377   1.91424
   A22        1.88469   0.00005  -0.00023   0.00014  -0.00010   1.88459
   A23        1.86641   0.00002   0.00030   0.00024   0.00053   1.86695
   A24        1.88602   0.00002  -0.00015   0.00072   0.00058   1.88660
   A25        2.13234   0.00030  -0.00009  -0.00178  -0.00188   2.13046
   A26        2.00407  -0.00005  -0.00010   0.00001  -0.00010   2.00397
   A27        2.14677  -0.00025   0.00023   0.00175   0.00197   2.14874
   A28        1.92716   0.00053  -0.00723   0.02094   0.01231   1.93948
   A29        1.92145  -0.00028   0.00632  -0.01430  -0.00872   1.91273
   A30        1.95728   0.00018   0.00304  -0.01398  -0.01167   1.94560
   A31        1.85414  -0.00024  -0.00015  -0.00167  -0.00029   1.85385
   A32        1.91978  -0.00028   0.00394  -0.01486  -0.01012   1.90966
   A33        1.88065   0.00005  -0.00603   0.02446   0.01925   1.89990
   A34        1.71683  -0.00051   0.01335  -0.06956  -0.05641   1.66042
   A35        1.66458  -0.00037   0.00816  -0.03119  -0.02324   1.64133
   A36        1.89227  -0.00003  -0.00011  -0.00036  -0.00047   1.89179
   A37        1.97586  -0.00003   0.00163   0.00150   0.00313   1.97899
   A38        1.86949   0.00001  -0.00002  -0.00165  -0.00166   1.86783
   A39        1.93957   0.00014  -0.00140   0.00217   0.00076   1.94033
   A40        1.87829  -0.00009   0.00044   0.00020   0.00064   1.87892
   A41        1.90467   0.00000  -0.00054  -0.00204  -0.00258   1.90209
   A42        1.88994  -0.00002   0.00064  -0.00226  -0.00162   1.88832
   A43        1.90335  -0.00001   0.00226  -0.00277  -0.00051   1.90284
   A44        1.88409  -0.00007  -0.00149  -0.00362  -0.00511   1.87898
   A45        1.90203  -0.00002  -0.00288  -0.00060  -0.00350   1.89853
   A46        1.93959   0.00010  -0.00194   0.00835   0.00642   1.94600
   A47        1.94373   0.00001   0.00348   0.00061   0.00407   1.94780
   A48        1.92376   0.00000  -0.00102  -0.00067  -0.00169   1.92207
   A49        1.96932  -0.00002   0.00197  -0.00003   0.00193   1.97126
   A50        1.91052  -0.00002  -0.00099  -0.00036  -0.00134   1.90918
   A51        1.89223   0.00002   0.00012   0.00035   0.00047   1.89270
   A52        1.87971   0.00002  -0.00061   0.00052  -0.00009   1.87962
   A53        1.88580   0.00000   0.00045   0.00024   0.00070   1.88650
   A54        1.92281   0.00006  -0.00045  -0.00240  -0.00286   1.91996
   A55        2.00424  -0.00039  -0.00361  -0.00166  -0.00528   1.99896
   A56        2.01863  -0.00020  -0.00186  -0.01313  -0.01500   2.00363
   A57        1.89215   0.00022   0.00158   0.00175   0.00337   1.89552
   A58        1.85031   0.00058  -0.00309   0.01477   0.01158   1.86189
   A59        1.86134   0.00000   0.00482  -0.00191   0.00288   1.86422
   A60        1.82291  -0.00019   0.00346   0.00097   0.00441   1.82732
   A61        1.99217   0.00051   0.00119   0.02962   0.03082   2.02299
   A62        1.82051  -0.00010   0.00191  -0.00843  -0.00703   1.81348
   A63        1.93937  -0.00005  -0.00462  -0.01498  -0.01979   1.91958
   A64        1.92933  -0.00002  -0.00588   0.01543   0.00904   1.93837
   A65        1.91936  -0.00053   0.00822  -0.01884  -0.00966   1.90971
   A66        1.85622   0.00019  -0.00162  -0.00370  -0.00564   1.85058
   A67        2.02694  -0.00035   0.00073  -0.01098  -0.01026   2.01669
   A68        2.13135   0.00029  -0.00228   0.00072  -0.00157   2.12978
   A69        2.12444   0.00006   0.00149   0.01014   0.01162   2.13606
   A70        1.93043  -0.00001   0.00000  -0.00241  -0.00241   1.92802
   A71        3.38141  -0.00088   0.02151  -0.10076  -0.07966   3.30175
   A72        3.11571   0.00116   0.01506   0.02460   0.04067   3.15637
    D1        0.84759  -0.00013  -0.00441  -0.00732  -0.01176   0.83583
    D2        2.99670  -0.00009  -0.00275  -0.00969  -0.01247   2.98423
    D3       -1.23167  -0.00015  -0.00298  -0.00815  -0.01115  -1.24282
    D4        2.91049   0.00003  -0.00355  -0.01141  -0.01494   2.89554
    D5       -1.22358   0.00007  -0.00189  -0.01378  -0.01565  -1.23923
    D6        0.83123   0.00001  -0.00212  -0.01224  -0.01434   0.81689
    D7       -1.23994   0.00000  -0.00624  -0.00686  -0.01311  -1.25305
    D8        0.90918   0.00004  -0.00459  -0.00923  -0.01382   0.89536
    D9        2.96399  -0.00003  -0.00482  -0.00769  -0.01250   2.95148
   D10        1.67314   0.00024   0.00903  -0.02040  -0.01138   1.66176
   D11       -1.47132   0.00011   0.01520  -0.02845  -0.01326  -1.48458
   D12       -0.43559  -0.00022   0.01584  -0.03404  -0.01817  -0.45376
   D13        2.70313  -0.00035   0.02201  -0.04209  -0.02005   2.68308
   D14       -2.51013   0.00008   0.00994  -0.01972  -0.00979  -2.51992
   D15        0.62860  -0.00005   0.01611  -0.02777  -0.01167   0.61692
   D16        0.55924   0.00013  -0.02062   0.11306   0.09210   0.65133
   D17        2.60106  -0.00001  -0.02127   0.11493   0.09379   2.69485
   D18       -1.58845  -0.00002  -0.02263   0.12692   0.10455  -1.48390
   D19        2.68717   0.00042  -0.02349   0.12260   0.09872   2.78589
   D20       -1.55419   0.00028  -0.02414   0.12447   0.10042  -1.45377
   D21        0.53949   0.00028  -0.02550   0.13646   0.11118   0.65067
   D22       -1.55573   0.00016  -0.01702   0.10715   0.08978  -1.46595
   D23        0.48609   0.00002  -0.01767   0.10902   0.09148   0.57757
   D24        2.57977   0.00001  -0.01903   0.12101   0.10224   2.68201
   D25       -1.13045  -0.00007  -0.00493   0.00639   0.00146  -1.12899
   D26        3.07215  -0.00007  -0.00371   0.00498   0.00127   3.07342
   D27        0.99576  -0.00007  -0.00326   0.00419   0.00093   0.99670
   D28        3.00375   0.00005  -0.00630   0.01052   0.00422   3.00797
   D29        0.92317   0.00005  -0.00508   0.00911   0.00403   0.92720
   D30       -1.15322   0.00005  -0.00463   0.00832   0.00370  -1.14953
   D31        0.93076   0.00007  -0.00725   0.01243   0.00518   0.93595
   D32       -1.14982   0.00006  -0.00604   0.01103   0.00499  -1.14482
   D33        3.05698   0.00007  -0.00558   0.01024   0.00466   3.06164
   D34        0.99833   0.00002  -0.00829   0.00076  -0.00753   0.99080
   D35       -1.12416   0.00007  -0.00738   0.00333  -0.00405  -1.12821
   D36        3.08233   0.00004  -0.00751   0.00210  -0.00541   3.07693
   D37       -3.10225  -0.00004  -0.00320  -0.00723  -0.01043  -3.11268
   D38        1.05845   0.00002  -0.00229  -0.00466  -0.00695   1.05149
   D39       -1.01825  -0.00002  -0.00242  -0.00589  -0.00831  -1.02656
   D40       -1.03311  -0.00005  -0.00459  -0.00787  -0.01246  -1.04556
   D41        3.12759   0.00001  -0.00368  -0.00530  -0.00898   3.11861
   D42        1.05089  -0.00003  -0.00380  -0.00653  -0.01033   1.04056
   D43        3.11381   0.00006  -0.00956   0.00859  -0.00097   3.11284
   D44       -0.03068  -0.00007  -0.00334   0.00046  -0.00288  -0.03355
   D45        1.70808   0.00056  -0.02831   0.19787   0.16973   1.87781
   D46       -0.44376  -0.00004  -0.02400   0.19151   0.16927  -0.27449
   D47       -2.45781   0.00036  -0.02258   0.18776   0.16438  -2.29343
   D48       -2.13294   0.00064   0.04215   0.23774   0.28077  -1.85217
   D49        2.02798   0.00010   0.04576   0.20815   0.25411   2.28209
   D50       -0.02503   0.00043   0.04489   0.25323   0.29780   0.27277
   D51        1.92251   0.00060   0.04204   0.28154   0.32268   2.24519
   D52       -0.19975   0.00006   0.04565   0.25196   0.29603   0.09627
   D53       -2.25276   0.00039   0.04478   0.29703   0.33971  -1.91305
   D54       -0.08139   0.00058   0.04187   0.24976   0.29322   0.21183
   D55       -2.20365   0.00004   0.04547   0.22018   0.26656  -1.93709
   D56        2.02652   0.00037   0.04460   0.26525   0.31024   2.33677
   D57        2.36545   0.00016   0.06383   0.07243   0.13616   2.50162
   D58        0.25812  -0.00004   0.06912   0.04241   0.11194   0.37006
   D59       -1.73513  -0.00018   0.07208   0.05804   0.13079  -1.60434
   D60       -0.94497   0.00000  -0.00761  -0.00371  -0.01132  -0.95629
   D61       -3.01327   0.00003  -0.00906   0.00123  -0.00783  -3.02109
   D62        1.12157  -0.00004  -0.01018  -0.00465  -0.01482   1.10675
   D63       -3.07940  -0.00004  -0.00761  -0.00596  -0.01356  -3.09297
   D64        1.13549  -0.00001  -0.00906  -0.00102  -0.01008   1.12541
   D65       -1.01286  -0.00008  -0.01017  -0.00690  -0.01707  -1.02993
   D66        1.13519  -0.00001  -0.00696  -0.00623  -0.01319   1.12200
   D67       -0.93311   0.00002  -0.00841  -0.00129  -0.00970  -0.94281
   D68       -3.08145  -0.00005  -0.00953  -0.00717  -0.01670  -3.09815
   D69       -3.10394  -0.00001  -0.00381   0.00169  -0.00211  -3.10605
   D70        1.06110  -0.00002  -0.00459   0.00175  -0.00284   1.05827
   D71       -1.03949   0.00000  -0.00577   0.00171  -0.00405  -1.04355
   D72       -1.04408  -0.00005  -0.00339  -0.00297  -0.00635  -1.05043
   D73        3.12096  -0.00006  -0.00417  -0.00291  -0.00707   3.11389
   D74        1.02037  -0.00004  -0.00535  -0.00295  -0.00829   1.01208
   D75        1.10180   0.00007  -0.00551   0.00756   0.00204   1.10384
   D76       -1.01635   0.00006  -0.00629   0.00762   0.00132  -1.01503
   D77       -3.11694   0.00009  -0.00747   0.00758   0.00010  -3.11684
   D78        1.39656   0.00014  -0.01835   0.03544   0.01712   1.41368
   D79       -0.76811  -0.00016  -0.00901   0.02757   0.01853  -0.74958
   D80       -2.80746   0.00005  -0.01338   0.03319   0.01981  -2.78765
   D81       -0.67351   0.00015  -0.01707   0.03559   0.01856  -0.65495
   D82       -2.83818  -0.00015  -0.00773   0.02772   0.01996  -2.81822
   D83        1.40566   0.00005  -0.01210   0.03334   0.02124   1.42690
   D84       -2.79771   0.00009  -0.01446   0.03010   0.01566  -2.78205
   D85        1.32080  -0.00021  -0.00512   0.02223   0.01707   1.33787
   D86       -0.71855   0.00000  -0.00949   0.02785   0.01835  -0.70020
   D87       -3.10447   0.00019   0.00328   0.00174   0.00500  -3.09947
   D88        0.00536   0.00007   0.00117  -0.00252  -0.00133   0.00403
   D89       -2.71170   0.00005   0.01069   0.10412   0.11498  -2.59673
   D90       -0.66610   0.00025   0.00980   0.12342   0.13325  -0.53285
   D91        1.37831   0.00015   0.00933   0.11671   0.12585   1.50416
   D92       -0.46033  -0.00002   0.00287   0.09765   0.10067  -0.35966
   D93        1.58527   0.00018   0.00198   0.11695   0.11894   1.70422
   D94       -2.65350   0.00008   0.00151   0.11024   0.11154  -2.54196
   D95        1.47520   0.00001   0.00748   0.10429   0.11194   1.58714
   D96       -2.76238   0.00021   0.00659   0.12359   0.13022  -2.63216
   D97       -0.71797   0.00011   0.00612   0.11688   0.12282  -0.59515
   D98       -0.56210  -0.00021  -0.05017  -0.07618  -0.12638  -0.68848
   D99        2.61111  -0.00009  -0.04800  -0.07175  -0.11976   2.49135
   D100      -2.80501  -0.00003  -0.04126  -0.07656  -0.11779  -2.92281
   D101       0.36820   0.00009  -0.03909  -0.07213  -0.11118   0.25702
   D102       1.51573  -0.00017  -0.04685  -0.08070  -0.12758   1.38815
   D103      -1.59424  -0.00006  -0.04468  -0.07627  -0.12096  -1.71520
         Item               Value     Threshold  Converged?
 Maximum Force            0.001162     0.000450     NO 
 RMS     Force            0.000215     0.000300     YES
 Maximum Displacement     1.367144     0.001800     NO 
 RMS     Displacement     0.371875     0.001200     NO 
 Predicted change in Energy=-2.198835D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 06:53:19 2021, MaxMem=  4294967296 cpu:       185.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.859665   -0.578091   -0.741907
      2          6           0       -3.732771   -0.348974    0.513548
      3          6           0       -4.581551    0.914638    0.426930
      4          1           0       -3.981350    1.816630    0.394436
      5          1           0       -5.215792    0.975501    1.304718
      6          1           0       -5.224449    0.903210   -0.448472
      7          6           0       -4.628387   -1.562905    0.746625
      8          1           0       -4.077835   -2.492702    0.845962
      9          1           0       -5.334844   -1.677111   -0.071187
     10          1           0       -5.192828   -1.429752    1.663268
     11          6           0       -2.106131    0.663118   -1.161857
     12          8           0       -0.962683    0.869806   -0.815953
     13          7           0       -1.824998   -1.599230   -0.486907
     14          1           0       -2.179868   -2.336907    0.100193
     15          1           0       -1.557892   -2.035651   -1.357886
     16         29           0       -0.181407   -0.790050    0.369762
     17          1           0        4.277864   -0.785434    0.782117
     18          1           0        3.466217    0.664511    2.623627
     19          1           0        3.771283    2.095465    1.644055
     20          6           0        4.075718    1.067363    1.822832
     21          6           0        4.012753    0.242168    0.539028
     22          1           0        4.804914    1.836686   -0.681254
     23          6           0        5.032407    0.798053   -0.453336
     24          1           0        5.063651    0.243751   -1.379967
     25          8           0        3.298448   -1.160042   -1.863857
     26          6           0        2.584607    0.229966   -0.058017
     27          1           0        5.099288    1.084966    2.181048
     28          7           0        1.502955    0.172536    0.942872
     29          6           0        2.319140   -0.887058   -1.050928
     30          8           0        1.253852   -1.460454   -1.113002
     31          1           0        3.032988   -1.848777   -2.478568
     32          1           0        6.021722    0.767031   -0.008672
     33         17           0       -0.561788   -1.693800    2.436541
     34          1           0       -3.054294   -0.247595    1.357510
     35          1           0       -3.497607   -0.874671   -1.568126
     36          8           0       -2.777402    1.478743   -1.921183
     37          1           0       -2.250418    2.255098   -2.128883
     38          1           0        2.438318    1.146510   -0.627623
     39          1           0        1.798745   -0.326859    1.768096
     40          1           0        1.278967    1.106583    1.248138
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546278   0.000000
     3  C    2.561115   1.524679   0.000000
     4  H    2.878218   2.183076   1.083922   0.000000
     5  H    3.486210   2.139985   1.084656   1.749274   0.000000
     6  H    2.805808   2.172222   1.086175   1.757875   1.754702
     7  C    2.512760   1.526460   2.498523   3.458894   2.664585
     8  H    2.769657   2.196620   3.469767   4.333997   3.678836
     9  H    2.790021   2.161596   2.744583   3.775577   2.990591
    10  H    3.457433   2.149815   2.719992   3.690069   2.431939
    11  C    1.511546   2.545047   2.952154   2.696124   3.981403
    12  O    2.387558   3.305509   3.826615   3.387310   4.753668
    13  N    1.475902   2.490713   3.840992   4.134576   4.619161
    14  H    2.065113   2.556218   4.055538   4.536936   4.651856
    15  H    2.049030   3.328249   4.586097   4.876869   5.434770
    16  Cu   2.907542   3.581537   4.719163   4.608139   5.416303
    17  H    7.301367   8.027011   9.028047   8.668082   9.669721
    18  H    7.272390   7.570008   8.345934   7.858939   8.787122
    19  H    7.537253   7.972713   8.523238   7.857646   9.062946
    20  C    7.575286   8.043180   8.770415   8.216937   9.306398
    21  C    7.038733   7.768092   8.621303   8.148958   9.289247
    22  H    8.036206   8.893635   9.496525   8.851889  10.251843
    23  C    8.016349   8.892631   9.654878   9.110655  10.399415
    24  H    7.991338   9.017415   9.835898   9.350641  10.649411
    25  O    6.286477   7.466454   8.464419   8.182660   9.332347
    26  C    5.546239   6.369547   7.215108   6.770082   7.953559
    27  H    8.640276   9.101759   9.839949   9.283604  10.352817
    28  N    4.736495   5.279122   6.151271   5.751646   6.776227
    29  C    5.197208   6.273974   7.283523   7.006795   8.111313
    30  O    4.223422   5.361666   6.485706   6.357593   7.323629
    31  H    6.273277   7.548355   8.605789   8.419638   9.504324
    32  H    9.012548   9.832005  10.613244  10.066062  11.315926
    33  Cl   4.077693   3.944819   5.196247   5.309116   5.483242
    34  H    2.134165   1.087604   2.132905   2.459262   2.484115
    35  H    1.085157   2.159867   2.890815   3.365822   3.824726
    36  O    2.372346   3.190798   3.014433   2.631682   4.074978
    37  H    3.212763   3.995122   3.709878   3.091200   4.713855
    38  H    5.572786   6.451441   7.102423   6.534967   7.896113
    39  H    5.297549   5.672042   6.636884   6.315931   7.149447
    40  H    4.891491   5.270274   5.920887   5.376235   6.496328
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.804509   0.000000
     8  H    3.810840   1.085126   0.000000
     9  H    2.610094   1.086710   1.756821   0.000000
    10  H    3.146928   1.084692   1.743864   1.757750   0.000000
    11  C    3.207876   3.867719   4.228256   4.134104   4.678582
    12  O    4.277711   4.668739   4.875715   5.114416   5.415592
    13  N    4.221368   3.062991   2.765882   3.535238   3.999282
    14  H    4.479828   2.648056   2.045170   3.227781   3.513411
    15  H    4.786186   3.752385   3.378750   4.006184   4.765211
    16  Cu   5.382276   4.529344   4.278777   5.247782   5.215047
    17  H    9.729327   8.940191   8.528571   9.691612   9.533392
    18  H    9.220761   8.602740   8.369038   9.497572   8.960317
    19  H    9.312536   9.205623   9.126712  10.004795   9.632383
    20  C    9.574909   9.156308   8.950350   9.983893   9.600364
    21  C    9.313326   8.830102   8.545838   9.562090   9.423479
    22  H   10.075400  10.128338   9.998961  10.748658  10.775957
    23  C   10.257396  10.017234   9.773114  10.665476  10.677011
    24  H   10.351211  10.085733   9.798454  10.655107  10.828539
    25  O    8.882572   8.355336   7.970486   8.832596   9.198648
    26  C    7.847743   7.475903   7.253843   8.145847   8.136706
    27  H   10.654903  10.183146   9.939907  11.026003  10.607524
    28  N    6.908523   6.375235   6.185313   7.155767   6.922414
    29  C    7.776486   7.208058   6.862766   7.756773   8.005687
    30  O    6.927978   6.170044   5.773210   6.674071   7.019138
    31  H    8.937560   8.317467   7.875972   8.708936   9.219243
    32  H   11.255591  10.928124  10.646939  11.616769  11.549345
    33  Cl   6.066973   4.405698   3.940910   5.391756   4.702574
    34  H    3.048852   2.140325   2.519886   3.047228   2.462583
    35  H    2.719645   2.666533   2.963529   2.502034   3.691042
    36  O    2.913444   4.449153   5.012045   4.463453   5.209790
    37  H    3.673723   5.338579   5.893281   5.404634   6.051141
    38  H    7.668721   7.692062   7.607599   8.288818   8.373751
    39  H    7.466692   6.624141   6.330513   7.489608   7.078804
    40  H    6.724155   6.501885   6.466213   7.296030   6.963437
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.212371   0.000000
    13  N    2.377564   2.635906   0.000000
    14  H    3.255511   3.550193   1.007366   0.000000
    15  H    2.760860   3.014904   1.010155   1.613569   0.000000
    16  Cu   2.856941   2.184361   2.022386   2.541511   2.535942
    17  H    6.828815   5.723371   6.286303   6.676405   6.340244
    18  H    6.736538   5.611417   6.541934   6.874190   6.955932
    19  H    6.668489   5.473966   7.036343   7.579289   7.380913
    20  C    6.876557   5.691019   6.874887   7.327270   7.175182
    21  C    6.364822   5.194696   6.206660   6.722556   6.310217
    22  H    7.026435   5.849630   7.469875   8.174149   7.479180
    23  C    7.174883   6.006475   7.264441   7.883609   7.230501
    24  H    7.185347   6.084961   7.186628   7.830660   7.002928
    25  O    5.746842   4.834834   5.323399   5.937546   4.960518
    26  C    4.838296   3.683358   4.793175   5.414249   4.897243
    27  H    7.954309   6.765781   7.891048   8.308146   8.159679
    28  N    4.206668   3.107897   4.032208   4.535482   4.420223
    29  C    4.690242   3.729898   4.242545   4.864998   4.055227
    30  O    3.975101   3.229764   3.144927   3.745723   2.880403
    31  H    5.869744   5.110809   5.256331   5.836279   4.729380
    32  H    8.209910   7.031655   8.209684   8.769969   8.193043
    33  Cl   4.570396   4.160710   3.186094   2.913810   3.937863
    34  H    2.841763   3.216732   2.596144   2.590500   3.579070
    35  H    2.113304   3.167776   2.119349   2.580282   2.270367
    36  O    1.300933   2.210326   3.526775   4.359150   3.762376
    37  H    1.868251   2.302408   4.211047   5.104926   4.414131
    38  H    4.601205   3.417432   5.072944   5.830228   5.160342
    39  H    4.981238   3.966711   4.453704   4.759365   4.894767
    40  H    4.178950   3.056391   4.468378   5.013874   4.971193
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.478298   0.000000
    18  H    4.527783   2.480377   0.000000
    19  H    5.057052   3.049450   1.760754   0.000000
    20  C    4.866674   2.134668   1.083999   1.087031   0.000000
    21  C    4.322628   1.088735   2.196048   2.171198   1.527437
    22  H    5.733043   3.048729   3.753444   2.557816   2.719197
    23  C    5.512117   2.145487   3.455212   2.769975   2.483692
    24  H    5.625028   2.520177   4.331004   3.774092   3.451416
    25  O    4.151547   2.846184   4.847128   4.809090   4.376889
    26  C    2.978971   2.145688   2.856094   2.790221   2.542093
    27  H    5.889159   2.475913   1.743439   1.753017   1.084585
    28  N    2.022895   2.940011   2.630850   3.055261   2.862543
    29  C    2.877587   2.684582   4.150362   4.274002   3.894076
    30  O    2.169793   3.632048   4.834504   5.155908   4.792902
    31  H    4.423373   3.648627   5.704095   5.753099   5.300302
    32  H    6.406756   2.465063   3.670165   3.092042   2.689152
    33  Cl   2.287582   5.194659   4.671344   5.810513   5.432046
    34  H    3.085997   7.374339   6.704629   7.222224   7.265171
    35  H    3.841842   8.123395   8.272527   8.483901   8.522051
    36  O    4.139449   7.887401   7.765374   7.481747   7.819983
    37  H    4.449377   7.767703   7.602383   7.107842   7.552931
    38  H    3.407052   3.017235   3.443766   2.799613   2.948233
    39  H    2.467972   2.707115   2.120191   3.126330   2.670479
    40  H    2.549794   3.576351   2.621347   2.710401   2.855456
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.158493   0.000000
    23  C    1.527576   1.087408   0.000000
    24  H    2.187905   1.758575   1.080218   0.000000
    25  O    2.872330   3.556454   2.971585   2.306670   0.000000
    26  C    1.547970   2.810647   2.543762   2.809520   2.388043
    27  H    2.141750   2.973972   2.650806   3.659199   4.964307
    28  N    2.543035   4.038578   3.846778   4.251965   3.588494
    29  C    2.582913   3.706011   3.249390   2.986526   1.301698
    30  O    3.638635   4.864934   4.451236   4.182124   2.198728
    31  H    3.799721   4.466845   3.886510   3.115958   0.960571
    32  H    2.147419   1.754180   1.085095   1.752761   3.817269
    33  Cl   5.317421   7.140481   6.771688   7.068622   5.803426
    34  H    7.131124   8.382597   8.352681   8.581156   7.181023
    35  H    7.879907   8.778944   8.763670   8.636053   6.808470
    36  O    7.327207   7.691363   7.975652   7.956144   6.624381
    37  H    7.099081   7.214458   7.613802   7.622466   6.520991
    38  H    2.158184   2.465765   2.623185   2.876347   2.754683
    39  H    2.595425   4.440416   4.081269   4.571160   4.016763
    40  H    2.953581   4.085084   4.132617   4.687777   4.347460
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.473911   0.000000
    28  N    1.474805   3.911422   0.000000
    29  C    1.517922   4.697209   2.400861   0.000000
    30  O    2.396127   5.667214   2.637296   1.211394   0.000000
    31  H    3.222001   5.881196   4.258282   1.863502   2.276157
    32  H    3.479171   2.397257   4.655976   4.187054   5.377157
    33  Cl   4.452359   6.311466   3.158706   4.594891   3.993778
    34  H    5.833437   8.302700   4.595318   5.923113   5.112199
    35  H    6.363488   9.581393   5.692748   5.839708   4.809016
    36  O    5.812226   8.889635   5.313233   5.685867   5.054012
    37  H    5.636232   8.600168   5.278310   5.649423   5.207422
    38  H    1.088993   3.869520   2.071228   2.080574   2.904276
    39  H    2.064539   3.613497   1.008901   2.920878   3.143672
    40  H    2.044308   3.932638   1.007870   3.215939   3.487878
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.677111   0.000000
    33  Cl   6.091366   7.441597   0.000000
    34  H    7.371179   9.234175   3.077077   0.000000
    35  H    6.665318   9.784922   5.032630   3.024748   0.000000
    36  O    6.718906   9.032652   5.827841   3.715742   2.486343
    37  H    6.699138   8.668214   6.268043   4.366306   3.415463
    38  H    3.570907   3.656212   5.143647   6.004421   6.340735
    39  H    4.676938   4.710311   2.808463   4.871022   6.283456
    40  H    5.069427   4.918190   3.555675   4.541245   5.888325
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961030   0.000000
    38  H    5.383996   5.046483   0.000000
    39  H    6.149154   6.184550   2.884327   0.000000
    40  H    5.161126   5.017959   2.205487   1.610987   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 7.02D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.805121    0.737438   -0.446925
      2          6           0       -3.668794   -0.255585    0.364832
      3          6           0       -4.441125    0.413057    1.496675
      4          1           0       -3.788598    0.827392    2.256558
      5          1           0       -5.074591   -0.324963    1.976805
      6          1           0       -5.079652    1.209963    1.126538
      7          6           0       -4.635524   -0.979773   -0.568477
      8          1           0       -4.141254   -1.501343   -1.381594
      9          1           0       -5.343822   -0.278391   -1.001279
     10          1           0       -5.195220   -1.722303   -0.009955
     11          6           0       -1.977777    1.645185    0.434136
     12          8           0       -0.825684    1.393665    0.715669
     13          7           0       -1.833672    0.021122   -1.296316
     14          1           0       -2.234082   -0.822876   -1.673312
     15          1           0       -1.588892    0.596205   -2.089899
     16         29           0       -0.149042   -0.432586   -0.273468
     17          1           0        4.300839   -0.934909   -0.310725
     18          1           0        3.567943   -1.907394    1.850156
     19          1           0        3.961307   -0.400899    2.672343
     20          6           0        4.203734   -1.029960    1.819614
     21          6           0        4.097926   -0.249786    0.510723
     22          1           0        4.988261    1.530203    1.346207
     23          6           0        5.153040    0.854851    0.510023
     24          1           0        5.155663    1.434117   -0.401743
     25          8           0        3.312874    1.292294   -1.781866
     26          6           0        2.674235    0.321894    0.304569
     27          1           0        5.224946   -1.373435    1.944018
     28          7           0        1.586611   -0.565454    0.757046
     29          6           0        2.347754    0.717664   -1.124019
     30          8           0        1.250772    0.549042   -1.609479
     31          1           0        3.009984    1.541654   -2.658664
     32          1           0        6.136799    0.413395    0.631539
     33         17           0       -0.591342   -2.672654   -0.133827
     34          1           0       -2.989300   -0.985227    0.799334
     35          1           0       -3.455750    1.362649   -1.049719
     36          8           0       -2.596338    2.709250    0.855531
     37          1           0       -2.023531    3.226201    1.428447
     38          1           0        2.584842    1.245550    0.874459
     39          1           0        1.848717   -1.535492    0.666450
     40          1           0        1.416772   -0.413564    1.738823
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5815437      0.1833867      0.1671105
 Leave Link  202 at Sat Jul 24 06:53:19 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2159.8498401513 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2760
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.66D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     190
 GePol: Fraction of low-weight points (<1% of avg)   =       6.88%
 GePol: Cavity surface area                          =    368.784 Ang**2
 GePol: Cavity volume                                =    400.056 Ang**3
 Leave Link  301 at Sat Jul 24 06:53:19 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.71D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 06:53:23 2021, MaxMem=  4294967296 cpu:        61.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 06:53:24 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.967471   -0.252864   -0.005554    0.005380 Ang= -29.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75318160803    
 Leave Link  401 at Sat Jul 24 06:53:35 2021, MaxMem=  4294967296 cpu:       160.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22852800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for   2736.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.78D-15 for   2130    163.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for    319.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.01D-12 for   2513   2428.
 E= -2904.71357132808    
 DIIS: error= 1.43D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.71357132808     IErMin= 1 ErrMin= 1.43D-02
 ErrMax= 1.43D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D+00 BMatP= 1.01D+00
 IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.88D-03 MaxDP=9.63D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.57D-03    CP:  9.27D-01
 E= -2903.68766037525     Delta-E=        1.025910952832 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.90D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2904.71357132808     IErMin= 1 ErrMin= 1.43D-02
 ErrMax= 4.90D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D+01 BMatP= 1.01D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D+00 0.593D-01
 Coeff:      0.941D+00 0.593D-01
 Gap=     0.512 Goal=   None    Shift=    0.000
 Gap=     0.406 Goal=   None    Shift=    0.000
 RMSDP=2.68D-02 MaxDP=8.91D+00 DE= 1.03D+00 OVMax= 2.03D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.28D-03    CP:  9.78D-01  4.96D-01
 E= -2905.07610193939     Delta-E=       -1.388441564140 Rises=F Damp=F
 DIIS: error= 7.20D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.07610193939     IErMin= 3 ErrMin= 7.20D-03
 ErrMax= 7.20D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-01 BMatP= 1.01D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-01 0.874D-01 0.924D+00
 Coeff:     -0.116D-01 0.874D-01 0.924D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.310 Goal=   None    Shift=    0.000
 RMSDP=2.14D-03 MaxDP=6.05D-01 DE=-1.39D+00 OVMax= 3.25D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.13D-03    CP:  9.25D-01  5.49D-01  8.94D-01
 E= -2905.09870909612     Delta-E=       -0.022607156734 Rises=F Damp=F
 DIIS: error= 3.39D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09870909612     IErMin= 4 ErrMin= 3.39D-03
 ErrMax= 3.39D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.77D-02 BMatP= 2.07D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.431D-01 0.136D-01 0.382D+00 0.648D+00
 Coeff:     -0.431D-01 0.136D-01 0.382D+00 0.648D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.15D-03 MaxDP=4.21D-01 DE=-2.26D-02 OVMax= 8.97D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.17D-04    CP:  9.55D-01  5.62D-01  8.99D-01  9.41D-01
 E= -2905.10270335550     Delta-E=       -0.003994259374 Rises=F Damp=F
 DIIS: error= 6.03D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10270335550     IErMin= 5 ErrMin= 6.03D-04
 ErrMax= 6.03D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-03 BMatP= 4.77D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-01-0.297D-02 0.895D-01 0.233D+00 0.696D+00
 Coeff:     -0.152D-01-0.297D-02 0.895D-01 0.233D+00 0.696D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.06D-04 MaxDP=4.65D-02 DE=-3.99D-03 OVMax= 6.23D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.23D-04    CP:  9.52D-01  5.57D-01  9.11D-01  9.25D-01  8.76D-01
 E= -2905.10327179463     Delta-E=       -0.000568439137 Rises=F Damp=F
 DIIS: error= 5.43D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10327179463     IErMin= 6 ErrMin= 5.43D-04
 ErrMax= 5.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.31D-04 BMatP= 2.38D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-02-0.166D-02 0.389D-02 0.160D-01 0.250D+00 0.734D+00
 Coeff:     -0.275D-02-0.166D-02 0.389D-02 0.160D-01 0.250D+00 0.734D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.18D-05 MaxDP=1.51D-02 DE=-5.68D-04 OVMax= 5.95D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.87D-05    CP:  9.51D-01  5.56D-01  9.14D-01  9.26D-01  8.74D-01
                    CP:  1.21D+00
 E= -2905.10340719554     Delta-E=       -0.000135400904 Rises=F Damp=F
 DIIS: error= 5.21D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10340719554     IErMin= 7 ErrMin= 5.21D-04
 ErrMax= 5.21D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-04 BMatP= 3.31D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-02-0.707D-04-0.169D-01-0.387D-01-0.287D-01 0.353D+00
 Coeff-Com:  0.730D+00
 Coeff:      0.150D-02-0.707D-04-0.169D-01-0.387D-01-0.287D-01 0.353D+00
 Coeff:      0.730D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.34D-05 MaxDP=2.18D-02 DE=-1.35D-04 OVMax= 6.21D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.40D-05    CP:  9.52D-01  5.57D-01  9.14D-01  9.29D-01  9.19D-01
                    CP:  1.26D+00  1.01D+00
 E= -2905.10349873707     Delta-E=       -0.000091541533 Rises=F Damp=F
 DIIS: error= 4.59D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10349873707     IErMin= 8 ErrMin= 4.59D-04
 ErrMax= 4.59D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.45D-05 BMatP= 1.17D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.722D-03 0.177D-03-0.193D-02 0.254D-02-0.526D-01-0.178D+00
 Coeff-Com: -0.378D-01 0.127D+01
 Coeff:      0.722D-03 0.177D-03-0.193D-02 0.254D-02-0.526D-01-0.178D+00
 Coeff:     -0.378D-01 0.127D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.17D-05 MaxDP=6.45D-03 DE=-9.15D-05 OVMax= 8.96D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  9.52D-01  5.57D-01  9.14D-01  9.33D-01  9.11D-01
                    CP:  1.33D+00  1.13D+00  1.54D+00
 E= -2905.10359226877     Delta-E=       -0.000093531696 Rises=F Damp=F
 DIIS: error= 3.87D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10359226877     IErMin= 9 ErrMin= 3.87D-04
 ErrMax= 3.87D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.06D-05 BMatP= 4.45D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.677D-03 0.992D-04 0.110D-01 0.192D-01 0.253D-02-0.244D+00
 Coeff-Com: -0.445D+00 0.127D+00 0.153D+01
 Coeff:     -0.677D-03 0.992D-04 0.110D-01 0.192D-01 0.253D-02-0.244D+00
 Coeff:     -0.445D+00 0.127D+00 0.153D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.35D-05 MaxDP=3.63D-03 DE=-9.35D-05 OVMax= 1.32D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  9.51D-01  5.56D-01  9.14D-01  9.37D-01  9.13D-01
                    CP:  1.38D+00  1.33D+00  2.25D+00  2.08D+00
 E= -2905.10369982632     Delta-E=       -0.000107557557 Rises=F Damp=F
 DIIS: error= 2.73D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10369982632     IErMin=10 ErrMin= 2.73D-04
 ErrMax= 2.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-05 BMatP= 3.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-02-0.598D-04 0.641D-02 0.330D-02 0.493D-01 0.718D-01
 Coeff-Com: -0.147D+00-0.112D+01 0.563D+00 0.158D+01
 Coeff:     -0.101D-02-0.598D-04 0.641D-02 0.330D-02 0.493D-01 0.718D-01
 Coeff:     -0.147D+00-0.112D+01 0.563D+00 0.158D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.08D-05 MaxDP=4.51D-03 DE=-1.08D-04 OVMax= 1.74D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.77D-05    CP:  9.52D-01  5.57D-01  9.14D-01  9.40D-01  9.24D-01
                    CP:  1.39D+00  1.39D+00  3.00D+00  3.00D+00  2.07D+00
 E= -2905.10378886297     Delta-E=       -0.000089036644 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10378886297     IErMin=11 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.28D-06 BMatP= 1.68D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-03-0.579D-04-0.548D-02-0.512D-02 0.178D-01 0.154D+00
 Coeff-Com:  0.166D+00-0.358D+00-0.571D+00 0.353D+00 0.125D+01
 Coeff:      0.140D-03-0.579D-04-0.548D-02-0.512D-02 0.178D-01 0.154D+00
 Coeff:      0.166D+00-0.358D+00-0.571D+00 0.353D+00 0.125D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.53D-05 MaxDP=2.74D-03 DE=-8.90D-05 OVMax= 9.83D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  9.51D-01  5.57D-01  9.13D-01  9.44D-01  9.29D-01
                    CP:  1.39D+00  1.36D+00  3.00D+00  3.00D+00  2.91D+00
                    CP:  1.94D+00
 E= -2905.10381026224     Delta-E=       -0.000021399271 Rises=F Damp=F
 DIIS: error= 3.09D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10381026224     IErMin=12 ErrMin= 3.09D-05
 ErrMax= 3.09D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-06 BMatP= 6.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-03-0.984D-05-0.390D-02-0.147D-03 0.823D-03 0.486D-01
 Coeff-Com:  0.854D-01 0.772D-01-0.325D+00-0.195D+00 0.493D+00 0.819D+00
 Coeff:      0.201D-03-0.984D-05-0.390D-02-0.147D-03 0.823D-03 0.486D-01
 Coeff:      0.854D-01 0.772D-01-0.325D+00-0.195D+00 0.493D+00 0.819D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.20D-06 MaxDP=1.13D-03 DE=-2.14D-05 OVMax= 2.58D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.92D-06    CP:  9.51D-01  5.57D-01  9.12D-01  9.47D-01  9.32D-01
                    CP:  1.38D+00  1.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.23D+00  1.17D+00
 E= -2905.10381233359     Delta-E=       -0.000002071353 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10381233359     IErMin=13 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-07 BMatP= 2.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.750D-05 0.189D-04 0.489D-03 0.243D-03-0.177D-02-0.152D-01
 Coeff-Com: -0.225D-01 0.152D-02 0.108D+00-0.215D-01-0.233D+00 0.322D-01
 Coeff-Com:  0.115D+01
 Coeff:      0.750D-05 0.189D-04 0.489D-03 0.243D-03-0.177D-02-0.152D-01
 Coeff:     -0.225D-01 0.152D-02 0.108D+00-0.215D-01-0.233D+00 0.322D-01
 Coeff:      0.115D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.13D-06 MaxDP=8.19D-04 DE=-2.07D-06 OVMax= 1.05D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  9.51D-01  5.57D-01  9.12D-01  9.49D-01  9.32D-01
                    CP:  1.38D+00  1.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  1.33D+00  1.40D+00
 E= -2905.10381271742     Delta-E=       -0.000000383832 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10381271742     IErMin=14 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.38D-08 BMatP= 2.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-04 0.110D-04 0.544D-03 0.843D-04-0.142D-03-0.864D-02
 Coeff-Com: -0.159D-01-0.166D-01 0.700D-01 0.236D-01-0.123D+00-0.949D-01
 Coeff-Com:  0.361D+00 0.804D+00
 Coeff:     -0.239D-04 0.110D-04 0.544D-03 0.843D-04-0.142D-03-0.864D-02
 Coeff:     -0.159D-01-0.166D-01 0.700D-01 0.236D-01-0.123D+00-0.949D-01
 Coeff:      0.361D+00 0.804D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=2.82D-04 DE=-3.84D-07 OVMax= 1.75D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.80D-07    CP:  9.51D-01  5.57D-01  9.12D-01  9.49D-01  9.32D-01
                    CP:  1.38D+00  1.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00  1.37D+00  1.49D+00  1.14D+00
 E= -2905.10381279701     Delta-E=       -0.000000079586 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10381279701     IErMin=15 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.10D-08 BMatP= 7.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-05-0.343D-05-0.711D-04-0.549D-04 0.756D-03 0.353D-02
 Coeff-Com:  0.381D-02-0.732D-02-0.174D-01 0.151D-01 0.457D-01-0.422D-01
 Coeff-Com: -0.296D+00 0.196D+00 0.110D+01
 Coeff:     -0.424D-05-0.343D-05-0.711D-04-0.549D-04 0.756D-03 0.353D-02
 Coeff:      0.381D-02-0.732D-02-0.174D-01 0.151D-01 0.457D-01-0.422D-01
 Coeff:     -0.296D+00 0.196D+00 0.110D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.78D-04 DE=-7.96D-08 OVMax= 1.96D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.17D-07    CP:  9.51D-01  5.57D-01  9.12D-01  9.49D-01  9.33D-01
                    CP:  1.38D+00  1.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.38D+00  1.40D+00  1.54D+00  1.47D+00  1.46D+00
 E= -2905.10381287728     Delta-E=       -0.000000080276 Rises=F Damp=F
 DIIS: error= 9.82D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10381287728     IErMin=16 ErrMin= 9.82D-06
 ErrMax= 9.82D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.73D-08 BMatP= 4.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-04-0.708D-05-0.282D-03-0.232D-04 0.176D-03 0.461D-02
 Coeff-Com:  0.829D-02 0.838D-02-0.367D-01-0.103D-01 0.682D-01 0.342D-01
 Coeff-Com: -0.245D+00-0.350D+00 0.250D+00 0.127D+01
 Coeff:      0.117D-04-0.708D-05-0.282D-03-0.232D-04 0.176D-03 0.461D-02
 Coeff:      0.829D-02 0.838D-02-0.367D-01-0.103D-01 0.682D-01 0.342D-01
 Coeff:     -0.245D+00-0.350D+00 0.250D+00 0.127D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=2.07D-04 DE=-8.03D-08 OVMax= 2.26D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.74D-07    CP:  9.51D-01  5.57D-01  9.12D-01  9.49D-01  9.33D-01
                    CP:  1.38D+00  1.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.38D+00  1.43D+00  1.56D+00  1.74D+00  2.13D+00
                    CP:  1.80D+00
 E= -2905.10381295724     Delta-E=       -0.000000079957 Rises=F Damp=F
 DIIS: error= 7.75D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10381295724     IErMin=17 ErrMin= 7.75D-06
 ErrMax= 7.75D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-08 BMatP= 2.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-04-0.274D-06-0.601D-04 0.427D-04-0.109D-02-0.231D-02
 Coeff-Com:  0.768D-03 0.202D-01-0.462D-02-0.305D-01-0.110D-01 0.792D-01
 Coeff-Com:  0.196D+00-0.400D+00-0.115D+01 0.683D+00 0.162D+01
 Coeff:      0.109D-04-0.274D-06-0.601D-04 0.427D-04-0.109D-02-0.231D-02
 Coeff:      0.768D-03 0.202D-01-0.462D-02-0.305D-01-0.110D-01 0.792D-01
 Coeff:      0.196D+00-0.400D+00-0.115D+01 0.683D+00 0.162D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.56D-04 DE=-8.00D-08 OVMax= 3.88D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.48D-07    CP:  9.51D-01  5.57D-01  9.12D-01  9.49D-01  9.33D-01
                    CP:  1.38D+00  1.31D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  1.45D+00  1.59D+00  2.12D+00  2.93D+00
                    CP:  3.00D+00  2.21D+00
 E= -2905.10381305630     Delta-E=       -0.000000099058 Rises=F Damp=F
 DIIS: error= 4.43D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10381305630     IErMin=18 ErrMin= 4.43D-06
 ErrMax= 4.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-08 BMatP= 1.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.607D-06 0.490D-05 0.179D-03-0.837D-04-0.891D-03-0.446D-02
 Coeff-Com: -0.451D-02 0.565D-02 0.200D-01-0.943D-02-0.500D-01 0.280D-01
 Coeff-Com:  0.266D+00 0.923D-01-0.725D+00-0.631D+00 0.715D+00 0.130D+01
 Coeff:     -0.607D-06 0.490D-05 0.179D-03-0.837D-04-0.891D-03-0.446D-02
 Coeff:     -0.451D-02 0.565D-02 0.200D-01-0.943D-02-0.500D-01 0.280D-01
 Coeff:      0.266D+00 0.923D-01-0.725D+00-0.631D+00 0.715D+00 0.130D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.36D-04 DE=-9.91D-08 OVMax= 3.37D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.74D-07    CP:  9.51D-01  5.57D-01  9.12D-01  9.49D-01  9.34D-01
                    CP:  1.38D+00  1.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  1.47D+00  1.58D+00  2.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00
 E= -2905.10381310073     Delta-E=       -0.000000044430 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10381310073     IErMin=19 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-09 BMatP= 1.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.584D-05 0.113D-05 0.102D-03 0.180D-04 0.378D-04-0.145D-02
 Coeff-Com: -0.231D-02-0.227D-02 0.832D-02 0.499D-02-0.132D-01-0.133D-01
 Coeff-Com:  0.152D-01 0.149D+00 0.130D+00-0.411D+00-0.299D+00 0.417D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.584D-05 0.113D-05 0.102D-03 0.180D-04 0.378D-04-0.145D-02
 Coeff:     -0.231D-02-0.227D-02 0.832D-02 0.499D-02-0.132D-01-0.133D-01
 Coeff:      0.152D-01 0.149D+00 0.130D+00-0.411D+00-0.299D+00 0.417D+00
 Coeff:      0.102D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.95D-07 MaxDP=8.27D-05 DE=-4.44D-08 OVMax= 1.44D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.58D-07    CP:  9.51D-01  5.57D-01  9.12D-01  9.49D-01  9.34D-01
                    CP:  1.38D+00  1.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  1.48D+00  1.58D+00  2.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.47D+00
 E= -2905.10381310683     Delta-E=       -0.000000006096 Rises=F Damp=F
 DIIS: error= 4.74D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10381310683     IErMin=20 ErrMin= 4.74D-07
 ErrMax= 4.74D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.72D-10 BMatP= 1.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-05-0.869D-06-0.458D-05 0.166D-04 0.206D-03 0.545D-03
 Coeff-Com:  0.278D-03-0.220D-02-0.136D-02 0.383D-02 0.580D-02-0.103D-01
 Coeff-Com: -0.485D-01 0.281D-01 0.183D+00-0.309D-02-0.235D+00-0.122D+00
 Coeff-Com:  0.317D+00 0.883D+00
 Coeff:     -0.153D-05-0.869D-06-0.458D-05 0.166D-04 0.206D-03 0.545D-03
 Coeff:      0.278D-03-0.220D-02-0.136D-02 0.383D-02 0.580D-02-0.103D-01
 Coeff:     -0.485D-01 0.281D-01 0.183D+00-0.309D-02-0.235D+00-0.122D+00
 Coeff:      0.317D+00 0.883D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=2.53D-05 DE=-6.10D-09 OVMax= 3.18D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10381310722     Delta-E=       -0.000000000395 Rises=F Damp=F
 DIIS: error= 3.99D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10381310722     IErMin=20 ErrMin= 3.99D-07
 ErrMax= 3.99D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.04D-11 BMatP= 2.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.402D-07-0.856D-05 0.551D-05 0.230D-04 0.179D-03 0.228D-03
 Coeff-Com:  0.264D-04-0.915D-03 0.158D-04 0.194D-02-0.567D-03-0.847D-02
 Coeff-Com: -0.103D-01 0.146D-01 0.396D-01-0.674D-02-0.589D-01-0.492D-01
 Coeff-Com:  0.153D+00 0.925D+00
 Coeff:      0.402D-07-0.856D-05 0.551D-05 0.230D-04 0.179D-03 0.228D-03
 Coeff:      0.264D-04-0.915D-03 0.158D-04 0.194D-02-0.567D-03-0.847D-02
 Coeff:     -0.103D-01 0.146D-01 0.396D-01-0.674D-02-0.589D-01-0.492D-01
 Coeff:      0.153D+00 0.925D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.82D-08 MaxDP=8.29D-06 DE=-3.95D-10 OVMax= 5.04D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  1.00D+00
 E= -2905.10381310735     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 3.46D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10381310735     IErMin=20 ErrMin= 3.46D-07
 ErrMax= 3.46D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-11 BMatP= 5.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-05-0.360D-05-0.171D-04 0.175D-05 0.339D-04 0.173D-03
 Coeff-Com: -0.242D-05-0.569D-03-0.524D-03 0.202D-02 0.838D-02-0.944D-02
 Coeff-Com: -0.373D-01 0.117D-01 0.531D-01 0.125D-01-0.958D-01-0.175D+00
 Coeff-Com:  0.303D+00 0.928D+00
 Coeff:     -0.225D-05-0.360D-05-0.171D-04 0.175D-05 0.339D-04 0.173D-03
 Coeff:     -0.242D-05-0.569D-03-0.524D-03 0.202D-02 0.838D-02-0.944D-02
 Coeff:     -0.373D-01 0.117D-01 0.531D-01 0.125D-01-0.958D-01-0.175D+00
 Coeff:      0.303D+00 0.928D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.00D-08 MaxDP=9.31D-06 DE=-1.26D-10 OVMax= 4.61D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.02D-08    CP:  1.00D+00  1.15D+00
 E= -2905.10381310731     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 2.99D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10381310735     IErMin=20 ErrMin= 2.99D-07
 ErrMax= 2.99D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-11 BMatP= 2.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.372D-05-0.120D-04-0.339D-04-0.110D-05 0.845D-04 0.318D-04
 Coeff-Com: -0.118D-03-0.208D-03 0.369D-03 0.103D-02 0.343D-02-0.498D-03
 Coeff-Com: -0.138D-01-0.312D-02 0.204D-01 0.290D-01-0.476D-01-0.467D+00
 Coeff-Com: -0.108D+00 0.159D+01
 Coeff:     -0.372D-05-0.120D-04-0.339D-04-0.110D-05 0.845D-04 0.318D-04
 Coeff:     -0.118D-03-0.208D-03 0.369D-03 0.103D-02 0.343D-02-0.498D-03
 Coeff:     -0.138D-01-0.312D-02 0.204D-01 0.290D-01-0.476D-01-0.467D+00
 Coeff:     -0.108D+00 0.159D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.42D-08 MaxDP=6.40D-06 DE= 3.91D-11 OVMax= 7.28D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.84D-08    CP:  1.00D+00  1.49D+00  1.44D+00
 E= -2905.10381310724     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 2.29D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10381310735     IErMin=20 ErrMin= 2.29D-07
 ErrMax= 2.29D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.53D-12 BMatP= 1.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-04 0.314D-04 0.245D-04-0.160D-03-0.124D-03 0.458D-03
 Coeff-Com:  0.564D-03-0.151D-02-0.689D-02 0.650D-02 0.283D-01-0.582D-02
 Coeff-Com: -0.394D-01-0.133D-01 0.671D-01 0.135D+00-0.173D+00-0.685D+00
 Coeff-Com: -0.150D+00 0.184D+01
 Coeff:      0.132D-04 0.314D-04 0.245D-04-0.160D-03-0.124D-03 0.458D-03
 Coeff:      0.564D-03-0.151D-02-0.689D-02 0.650D-02 0.283D-01-0.582D-02
 Coeff:     -0.394D-01-0.133D-01 0.671D-01 0.135D+00-0.173D+00-0.685D+00
 Coeff:     -0.150D+00 0.184D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.84D-08 MaxDP=4.24D-06 DE= 6.91D-11 OVMax= 1.01D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  1.00D+00  1.61D+00  2.10D+00  1.94D+00
 E= -2905.10381310738     Delta-E=       -0.000000000141 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10381310738     IErMin=20 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.96D-12 BMatP= 9.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-04-0.101D-04-0.664D-04 0.738D-04 0.996D-04-0.122D-03
 Coeff-Com: -0.252D-03 0.728D-03-0.146D-02-0.291D-02 0.538D-02 0.400D-02
 Coeff-Com: -0.682D-02-0.156D-01 0.253D-01 0.255D+00 0.212D-01-0.988D+00
 Coeff-Com:  0.209D+00 0.149D+01
 Coeff:      0.129D-04-0.101D-04-0.664D-04 0.738D-04 0.996D-04-0.122D-03
 Coeff:     -0.252D-03 0.728D-03-0.146D-02-0.291D-02 0.538D-02 0.400D-02
 Coeff:     -0.682D-02-0.156D-01 0.253D-01 0.255D+00 0.212D-01-0.988D+00
 Coeff:      0.209D+00 0.149D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.04D-08 MaxDP=2.53D-06 DE=-1.41D-10 OVMax= 8.57D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.71D-09    CP:  1.00D+00  1.72D+00  2.53D+00  2.65D+00  1.54D+00
 E= -2905.10381310737     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 5.45D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10381310738     IErMin=20 ErrMin= 5.45D-08
 ErrMax= 5.45D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-12 BMatP= 3.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.646D-05 0.619D-05 0.256D-04-0.812D-04-0.909D-04 0.366D-03
 Coeff-Com:  0.179D-02-0.228D-02-0.769D-02 0.403D-02 0.114D-01-0.447D-03
 Coeff-Com: -0.252D-01-0.300D-01 0.156D+00 0.237D+00-0.291D+00-0.601D+00
 Coeff-Com:  0.489D+00 0.106D+01
 Coeff:     -0.646D-05 0.619D-05 0.256D-04-0.812D-04-0.909D-04 0.366D-03
 Coeff:      0.179D-02-0.228D-02-0.769D-02 0.403D-02 0.114D-01-0.447D-03
 Coeff:     -0.252D-01-0.300D-01 0.156D+00 0.237D+00-0.291D+00-0.601D+00
 Coeff:      0.489D+00 0.106D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.64D-06 DE= 9.09D-12 OVMax= 4.09D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.78D-09    CP:  1.00D+00  1.71D+00  2.75D+00  2.94D+00  1.78D+00
                    CP:  1.62D+00
 E= -2905.10381310726     Delta-E=        0.000000000107 Rises=F Damp=F
 DIIS: error= 1.66D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10381310738     IErMin=20 ErrMin= 1.66D-08
 ErrMax= 1.66D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-13 BMatP= 1.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.292D-04-0.113D-04-0.814D-04-0.389D-05 0.266D-03 0.602D-03
 Coeff-Com: -0.126D-02-0.334D-02 0.182D-02 0.519D-02 0.343D-03-0.905D-02
 Coeff-Com: -0.184D-01 0.155D-01 0.876D-01 0.753D-01-0.253D+00-0.109D+00
 Coeff-Com:  0.316D+00 0.893D+00
 Coeff:      0.292D-04-0.113D-04-0.814D-04-0.389D-05 0.266D-03 0.602D-03
 Coeff:     -0.126D-02-0.334D-02 0.182D-02 0.519D-02 0.343D-03-0.905D-02
 Coeff:     -0.184D-01 0.155D-01 0.876D-01 0.753D-01-0.253D+00-0.109D+00
 Coeff:      0.316D+00 0.893D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.06D-09 MaxDP=7.86D-07 DE= 1.07D-10 OVMax= 1.03D-06

 Error on total polarization charges =  0.01637
 SCF Done:  E(UBHandHLYP) =  -2905.10381311     A.U. after   27 cycles
            NFock= 27  Conv=0.41D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900712474037D+03 PE=-1.119401247881D+04 EE= 3.228346351512D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sat Jul 24 07:09:56 2021, MaxMem=  4294967296 cpu:     14681.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12819426D+03


 **** Warning!!: The largest beta MO coefficient is  0.12581872D+03

 Leave Link  801 at Sat Jul 24 07:09:56 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 07:10:00 2021, MaxMem=  4294967296 cpu:        50.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 07:10:00 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     249
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 07:25:58 2021, MaxMem=  4294967296 cpu:     14282.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 2.86D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.43D+01 5.13D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.54D-01 1.85D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.46D-03 1.14D-02.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.82D-05 7.25D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 6.02D-07 5.04D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.78D-09 5.27D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 5.81D-11 5.21D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.80D-13 3.31D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.14D-14 4.82D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.14D-16 1.34D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.72 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 09:03:04 2021, MaxMem=  4294967296 cpu:     87195.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     249
 Leave Link  701 at Sat Jul 24 09:03:40 2021, MaxMem=  4294967296 cpu:       517.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 09:03:40 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 09:14:22 2021, MaxMem=  4294967296 cpu:      9611.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.11662708D-01 3.56300268D+00-3.53665082D-01
 Polarizability= 2.41621438D+02 5.74916583D+00 2.13752869D+02
                 5.44899525D+00-4.30231672D-01 1.97770920D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000360782    0.000093166   -0.001569918
      2        6           0.000248174   -0.000030136   -0.000267436
      3        6          -0.000018945    0.000006823   -0.000004813
      4        1           0.000063415    0.000165714   -0.000007298
      5        1           0.000089287   -0.000026961    0.000020260
      6        1           0.000062956   -0.000161748   -0.000163198
      7        6          -0.000118582   -0.000072465   -0.000043854
      8        1           0.000225629   -0.000099285    0.000067272
      9        1          -0.000121421   -0.000087795    0.000088507
     10        1           0.000044064    0.000166975   -0.000051851
     11        6           0.000631181    0.000133922    0.000984656
     12        8          -0.000165581   -0.000657518    0.001708116
     13        7           0.000032399    0.000424040   -0.001071291
     14        1          -0.000911001    0.000466069    0.000247214
     15        1           0.000464037   -0.000776724    0.000619907
     16       29           0.000969233    0.000642796   -0.002211527
     17        1           0.000117733    0.000336983    0.000040820
     18        1           0.000196615    0.000128476    0.000235748
     19        1          -0.000130849    0.000173194   -0.000014205
     20        6          -0.000054241   -0.000093173   -0.000124346
     21        6          -0.000063006   -0.000295530    0.000074939
     22        1           0.000029201    0.000090181   -0.000143673
     23        6           0.000037816    0.000135296    0.000206771
     24        1          -0.000053053   -0.000157146   -0.000118182
     25        8           0.000323655    0.000037172    0.000021505
     26        6          -0.000108040    0.000112558   -0.000523937
     27        1          -0.000021175    0.000063108   -0.000014820
     28        7          -0.000407646    0.000654103   -0.000675600
     29        6          -0.000925480    0.000318673   -0.000314726
     30        8          -0.001163568    0.000125817    0.001343570
     31        1          -0.000036631   -0.000194039   -0.000199477
     32        1          -0.000025577   -0.000024043   -0.000015380
     33       17           0.000016316   -0.000498164    0.001590810
     34        1          -0.000010983   -0.000256567   -0.000105055
     35        1          -0.000112514    0.000069704    0.000188899
     36        8          -0.000108084   -0.000025467   -0.000390952
     37        1          -0.000016279    0.000078234   -0.000035649
     38        1           0.000499767   -0.000404837    0.000149766
     39        1           0.000405734   -0.000570818   -0.000550701
     40        1          -0.000245338    0.000009414    0.001029129
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002211527 RMS     0.000494806
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 09:14:23 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006666065 RMS     0.001000019
 Search for a local minimum.
 Step number   7 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10000D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.60D-04 DEPred=-2.20D-03 R= 2.55D-01
 Trust test= 2.55D-01 RLast= 1.12D+00 DXMaxT set to 7.14D-01
 ITU=  0  1  1  1  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00074   0.00008   0.00061   0.00083   0.00220
     Eigenvalues ---    0.00239   0.00325   0.00331   0.00383   0.00445
     Eigenvalues ---    0.00673   0.01027   0.01886   0.01973   0.02001
     Eigenvalues ---    0.02635   0.03502   0.03709   0.03718   0.03758
     Eigenvalues ---    0.03859   0.04224   0.04340   0.04393   0.04426
     Eigenvalues ---    0.04512   0.04705   0.04744   0.04749   0.04761
     Eigenvalues ---    0.04819   0.04869   0.04895   0.04934   0.05017
     Eigenvalues ---    0.05113   0.05146   0.05389   0.05582   0.05883
     Eigenvalues ---    0.05901   0.06125   0.06368   0.07099   0.08196
     Eigenvalues ---    0.08562   0.08777   0.09865   0.10580   0.12693
     Eigenvalues ---    0.12723   0.12777   0.13130   0.13145   0.13709
     Eigenvalues ---    0.13923   0.14538   0.14729   0.14957   0.15227
     Eigenvalues ---    0.15837   0.15911   0.15931   0.16189   0.17934
     Eigenvalues ---    0.18304   0.19018   0.19259   0.19610   0.19982
     Eigenvalues ---    0.21109   0.21221   0.25639   0.25768   0.26044
     Eigenvalues ---    0.27610   0.28478   0.28771   0.30875   0.31521
     Eigenvalues ---    0.31624   0.32252   0.33468   0.34417   0.34804
     Eigenvalues ---    0.34924   0.35073   0.35101   0.35164   0.35276
     Eigenvalues ---    0.35368   0.35545   0.35605   0.35630   0.35885
     Eigenvalues ---    0.36240   0.36294   0.36413   0.36441   0.36930
     Eigenvalues ---    0.37250   0.41864   0.46842   0.47133   0.47601
     Eigenvalues ---    0.47908   0.48287   0.50476   0.55017   0.55185
     Eigenvalues ---    0.67847   0.86381   0.87085   1.03317
 Eigenvalue     1 is  -7.40D-04 should be greater than     0.000000 Eigenvector:
                          D46       D57       D59       D58       D45
   1                    0.38122  -0.37878  -0.37669  -0.37349   0.36796
                          D47       D91       D90       D89       D97
   1                    0.36298  -0.12757  -0.12349  -0.11799  -0.11699
 RFO step:  Lambda=-1.40792084D-03 EMin=-7.40110400D-04
 Quintic linear search produced a step of -0.31551.
 Iteration  1 RMS(Cart)=  0.21629717 RMS(Int)=  0.03539591
 Iteration  2 RMS(Cart)=  0.08116402 RMS(Int)=  0.00540382
 Iteration  3 RMS(Cart)=  0.00798902 RMS(Int)=  0.00082669
 Iteration  4 RMS(Cart)=  0.00005372 RMS(Int)=  0.00082641
 Iteration  5 RMS(Cart)=  0.00000011 RMS(Int)=  0.00082641
 ITry= 1 IFail=0 DXMaxC= 1.70D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92204  -0.00066   0.00053  -0.00152  -0.00099   2.92106
    R2        2.85641  -0.00086  -0.00119   0.00236   0.00116   2.85757
    R3        2.78905  -0.00132  -0.00038   0.00323   0.00285   2.79190
    R4        2.05065  -0.00010  -0.00018   0.00004  -0.00014   2.05051
    R5        2.88123  -0.00012  -0.00001  -0.00017  -0.00018   2.88104
    R6        2.88459   0.00007   0.00033   0.00040   0.00073   2.88532
    R7        2.05527  -0.00011   0.00001  -0.00234  -0.00233   2.05294
    R8        2.04832   0.00017  -0.00003   0.00023   0.00020   2.04851
    R9        2.04970  -0.00003  -0.00003   0.00024   0.00021   2.04991
   R10        2.05257   0.00009   0.00007   0.00054   0.00061   2.05318
   R11        2.05059   0.00021   0.00029   0.00099   0.00128   2.05187
   R12        2.05358   0.00002   0.00001   0.00013   0.00014   2.05373
   R13        2.04977  -0.00004  -0.00007   0.00022   0.00015   2.04992
   R14        2.29105   0.00022   0.00048  -0.01053  -0.01004   2.28101
   R15        2.45841   0.00034  -0.00047   0.01239   0.01193   2.47033
   R16        1.90365   0.00013   0.00001   0.00046   0.00047   1.90412
   R17        1.90892  -0.00008  -0.00016  -0.00039  -0.00055   1.90837
   R18        3.82176  -0.00040   0.00130   0.00568   0.00704   3.82880
   R19        3.82272  -0.00104  -0.00119  -0.00495  -0.00621   3.81651
   R20        4.32290   0.00163   0.02587  -0.00957   0.01629   4.33920
   R21        2.05741  -0.00028  -0.00020  -0.00029  -0.00049   2.05692
   R22        2.04846   0.00001   0.00013   0.00088   0.00101   2.04947
   R23        2.05419   0.00021   0.00038  -0.00018   0.00020   2.05439
   R24        2.88644   0.00020  -0.00011   0.00068   0.00057   2.88700
   R25        2.04957  -0.00002  -0.00002  -0.00004  -0.00006   2.04951
   R26        2.88670   0.00007   0.00015  -0.00003   0.00012   2.88682
   R27        2.92524   0.00006  -0.00223   0.00298   0.00075   2.92599
   R28        2.05490   0.00011   0.00012   0.00025   0.00037   2.05527
   R29        2.04132   0.00019   0.00034   0.00054   0.00088   2.04220
   R30        2.05053  -0.00003  -0.00006  -0.00020  -0.00027   2.05027
   R31        2.45985   0.00036  -0.00127  -0.01008  -0.01135   2.44850
   R32        1.81522   0.00028   0.00034   0.00057   0.00091   1.81613
   R33        2.78698  -0.00135   0.00018  -0.00182  -0.00165   2.78533
   R34        2.86846  -0.00044   0.00007  -0.00487  -0.00480   2.86366
   R35        2.05790  -0.00048  -0.00042  -0.00194  -0.00236   2.05554
   R36        1.90655  -0.00005   0.00047  -0.00091  -0.00044   1.90610
   R37        1.90460   0.00038   0.00017   0.00033   0.00050   1.90509
   R38        2.28920   0.00090   0.00099   0.00903   0.01001   2.29922
   R39        1.81608   0.00006   0.00006  -0.00104  -0.00098   1.81510
    A1        1.96643  -0.00061  -0.00226  -0.00659  -0.00891   1.95752
    A2        1.93701   0.00099  -0.00240   0.00013  -0.00228   1.93473
    A3        1.90364  -0.00045   0.00040  -0.00433  -0.00398   1.89966
    A4        1.84072  -0.00141   0.00324   0.02074   0.02401   1.86473
    A5        1.88175   0.00140   0.00059  -0.00069  -0.00010   1.88164
    A6        1.93326   0.00009   0.00057  -0.00896  -0.00843   1.92483
    A7        1.97253  -0.00035   0.00069  -0.00325  -0.00256   1.96997
    A8        1.91498   0.00029   0.00061   0.00389   0.00450   1.91949
    A9        1.86670  -0.00002  -0.00166  -0.00155  -0.00320   1.86350
   A10        1.91892   0.00011  -0.00055  -0.00152  -0.00207   1.91686
   A11        1.89032   0.00020   0.00071   0.00428   0.00499   1.89531
   A12        1.89828  -0.00024   0.00017  -0.00184  -0.00167   1.89660
   A13        1.96396   0.00012   0.00045  -0.00022   0.00023   1.96418
   A14        1.90292  -0.00005  -0.00035   0.00145   0.00110   1.90402
   A15        1.94611  -0.00030  -0.00033  -0.00140  -0.00173   1.94438
   A16        1.87691  -0.00001  -0.00008  -0.00035  -0.00043   1.87647
   A17        1.88846   0.00008   0.00007   0.00001   0.00008   1.88853
   A18        1.88255   0.00017   0.00026   0.00058   0.00084   1.88338
   A19        1.97982  -0.00019   0.00057   0.00009   0.00066   1.98048
   A20        1.92847   0.00032   0.00088   0.00324   0.00412   1.93258
   A21        1.91424  -0.00026  -0.00119  -0.00118  -0.00236   1.91187
   A22        1.88459   0.00001   0.00003   0.00046   0.00048   1.88508
   A23        1.86695   0.00016  -0.00017  -0.00208  -0.00225   1.86470
   A24        1.88660  -0.00004  -0.00018  -0.00072  -0.00090   1.88570
   A25        2.13046  -0.00210   0.00059   0.01359   0.01418   2.14464
   A26        2.00397   0.00092   0.00003  -0.01548  -0.01545   1.98852
   A27        2.14874   0.00118  -0.00062   0.00190   0.00128   2.15002
   A28        1.93948  -0.00018  -0.00389  -0.01726  -0.02293   1.91654
   A29        1.91273   0.00178   0.00275   0.00040   0.00335   1.91609
   A30        1.94560  -0.00280   0.00368   0.04885   0.05175   1.99735
   A31        1.85385  -0.00045   0.00009  -0.00456  -0.00343   1.85041
   A32        1.90966   0.00238   0.00319   0.00493   0.00856   1.91821
   A33        1.89990  -0.00061  -0.00607  -0.03569  -0.04109   1.85881
   A34        1.66042   0.00285   0.01780   0.03903   0.05683   1.71725
   A35        1.64133   0.00134   0.00733   0.00517   0.01250   1.65383
   A36        1.89179  -0.00014   0.00015  -0.00041  -0.00027   1.89153
   A37        1.97899   0.00043  -0.00099   0.00312   0.00213   1.98113
   A38        1.86783  -0.00019   0.00052  -0.00261  -0.00209   1.86574
   A39        1.94033  -0.00008  -0.00024   0.00209   0.00185   1.94218
   A40        1.87892   0.00000  -0.00020  -0.00017  -0.00037   1.87855
   A41        1.90209  -0.00005   0.00081  -0.00233  -0.00152   1.90058
   A42        1.88832   0.00000   0.00051  -0.00213  -0.00162   1.88669
   A43        1.90284  -0.00005   0.00016  -0.00214  -0.00198   1.90086
   A44        1.87898   0.00022   0.00161   0.00205   0.00366   1.88264
   A45        1.89853   0.00002   0.00110   0.00240   0.00351   1.90204
   A46        1.94600   0.00009  -0.00202   0.00133  -0.00069   1.94532
   A47        1.94780  -0.00028  -0.00129  -0.00165  -0.00294   1.94486
   A48        1.92207   0.00021   0.00053   0.00196   0.00250   1.92457
   A49        1.97126  -0.00019  -0.00061  -0.00147  -0.00208   1.96918
   A50        1.90918   0.00001   0.00042  -0.00020   0.00022   1.90940
   A51        1.89270  -0.00003  -0.00015  -0.00055  -0.00070   1.89200
   A52        1.87962  -0.00004   0.00003   0.00135   0.00137   1.88099
   A53        1.88650   0.00004  -0.00022  -0.00101  -0.00123   1.88527
   A54        1.91996   0.00008   0.00090   0.00594   0.00684   1.92680
   A55        1.99896   0.00225   0.00166   0.00478   0.00642   2.00538
   A56        2.00363   0.00239   0.00473  -0.00439   0.00034   2.00397
   A57        1.89552  -0.00146  -0.00106  -0.00173  -0.00282   1.89269
   A58        1.86189  -0.00455  -0.00365  -0.00777  -0.01139   1.85050
   A59        1.86422   0.00069  -0.00091   0.00542   0.00453   1.86875
   A60        1.82732   0.00050  -0.00139   0.00449   0.00312   1.83044
   A61        2.02299  -0.00667  -0.00972  -0.02790  -0.03795   1.98504
   A62        1.81348   0.00185   0.00222   0.01997   0.02228   1.83576
   A63        1.91958   0.00191   0.00624  -0.00191   0.00509   1.92467
   A64        1.93837   0.00187  -0.00285   0.00667   0.00724   1.94561
   A65        1.90971   0.00284   0.00305   0.00914   0.00813   1.91784
   A66        1.85058  -0.00151   0.00178  -0.00398  -0.00176   1.84882
   A67        2.01669   0.00113   0.00324   0.00844   0.01167   2.02836
   A68        2.12978   0.00113   0.00050  -0.00250  -0.00201   2.12777
   A69        2.13606  -0.00226  -0.00367  -0.00577  -0.00944   2.12662
   A70        1.92802   0.00011   0.00076  -0.00659  -0.00583   1.92220
   A71        3.30175   0.00419   0.02513   0.04420   0.06933   3.37108
   A72        3.15637  -0.00106  -0.01283  -0.01580  -0.02495   3.13142
    D1        0.83583   0.00089   0.00371   0.00559   0.00933   0.84516
    D2        2.98423   0.00100   0.00393   0.00422   0.00818   2.99241
    D3       -1.24282   0.00086   0.00352   0.00323   0.00677  -1.23605
    D4        2.89554  -0.00062   0.00471   0.02764   0.03234   2.92789
    D5       -1.23923  -0.00051   0.00494   0.02626   0.03119  -1.20805
    D6        0.81689  -0.00066   0.00452   0.02527   0.02978   0.84667
    D7       -1.25305  -0.00017   0.00414   0.01358   0.01771  -1.23534
    D8        0.89536  -0.00006   0.00436   0.01221   0.01655   0.91191
    D9        2.95148  -0.00020   0.00395   0.01122   0.01515   2.96663
   D10        1.66176  -0.00069   0.00359  -0.02442  -0.02083   1.64093
   D11       -1.48458  -0.00029   0.00418  -0.02321  -0.01903  -1.50361
   D12       -0.45376  -0.00063   0.00573  -0.03438  -0.02862  -0.48238
   D13        2.68308  -0.00023   0.00633  -0.03318  -0.02681   2.65627
   D14       -2.51992  -0.00069   0.00309  -0.03435  -0.03129  -2.55121
   D15        0.61692  -0.00029   0.00368  -0.03314  -0.02949   0.58744
   D16        0.65133  -0.00029  -0.02906  -0.03239  -0.06201   0.58932
   D17        2.69485   0.00014  -0.02959  -0.04805  -0.07766   2.61719
   D18       -1.48390  -0.00125  -0.03299  -0.06098  -0.09342  -1.57732
   D19        2.78589  -0.00135  -0.03115  -0.02727  -0.05893   2.72697
   D20       -1.45377  -0.00092  -0.03168  -0.04293  -0.07458  -1.52835
   D21        0.65067  -0.00231  -0.03508  -0.05586  -0.09034   0.56033
   D22       -1.46595  -0.00045  -0.02833  -0.02091  -0.04981  -1.51576
   D23        0.57757  -0.00001  -0.02886  -0.03657  -0.06547   0.51210
   D24        2.68201  -0.00140  -0.03226  -0.04950  -0.08123   2.60078
   D25       -1.12899   0.00013  -0.00046   0.00959   0.00914  -1.11986
   D26        3.07342   0.00010  -0.00040   0.00920   0.00881   3.08223
   D27        0.99670   0.00010  -0.00029   0.00842   0.00813   1.00483
   D28        3.00797  -0.00009  -0.00133   0.00797   0.00664   3.01461
   D29        0.92720  -0.00012  -0.00127   0.00758   0.00631   0.93351
   D30       -1.14953  -0.00012  -0.00117   0.00680   0.00564  -1.14389
   D31        0.93595   0.00002  -0.00164   0.00853   0.00689   0.94284
   D32       -1.14482   0.00000  -0.00158   0.00814   0.00656  -1.13826
   D33        3.06164   0.00000  -0.00147   0.00736   0.00589   3.06753
   D34        0.99080   0.00014   0.00238   0.01538   0.01776   1.00856
   D35       -1.12821   0.00002   0.00128   0.01235   0.01363  -1.11458
   D36        3.07693   0.00004   0.00171   0.01198   0.01368   3.09061
   D37       -3.11268  -0.00002   0.00329   0.01291   0.01620  -3.09648
   D38        1.05149  -0.00014   0.00219   0.00987   0.01206   1.06356
   D39       -1.02656  -0.00012   0.00262   0.00950   0.01212  -1.01444
   D40       -1.04556   0.00014   0.00393   0.01612   0.02005  -1.02552
   D41        3.11861   0.00002   0.00283   0.01308   0.01591   3.13453
   D42        1.04056   0.00004   0.00326   0.01271   0.01597   1.05653
   D43        3.11284  -0.00021   0.00031  -0.00152  -0.00121   3.11163
   D44       -0.03355   0.00018   0.00091  -0.00027   0.00064  -0.03292
   D45        1.87781   0.00003  -0.05355  -0.26385  -0.31755   1.56026
   D46       -0.27449   0.00050  -0.05341  -0.27859  -0.33100  -0.60549
   D47       -2.29343   0.00007  -0.05186  -0.25604  -0.30905  -2.60248
   D48       -1.85217   0.00057  -0.08859   0.24819   0.15676  -1.69542
   D49        2.28209   0.00141  -0.08018   0.27231   0.19446   2.47655
   D50        0.27277   0.00001  -0.09396   0.23927   0.14850   0.42127
   D51        2.24519  -0.00001  -0.10181   0.20203   0.09512   2.34032
   D52        0.09627   0.00084  -0.09340   0.22615   0.13283   0.22910
   D53       -1.91305  -0.00057  -0.10718   0.19311   0.08687  -1.82618
   D54        0.21183  -0.00023  -0.09251   0.24341   0.14780   0.35962
   D55       -1.93709   0.00062  -0.08410   0.26753   0.18550  -1.75159
   D56        2.33677  -0.00079  -0.09789   0.23450   0.13954   2.47631
   D57        2.50162   0.00010  -0.04296   0.50913   0.46849   2.97011
   D58        0.37006   0.00037  -0.03532   0.50282   0.46629   0.83635
   D59       -1.60434   0.00036  -0.04127   0.49818   0.45466  -1.14968
   D60       -0.95629  -0.00004   0.00357   0.00814   0.01172  -0.94458
   D61       -3.02109   0.00001   0.00247   0.01057   0.01304  -3.00805
   D62        1.10675   0.00028   0.00468   0.01010   0.01478   1.12153
   D63       -3.09297  -0.00011   0.00428   0.00481   0.00909  -3.08388
   D64        1.12541  -0.00006   0.00318   0.00724   0.01041   1.13583
   D65       -1.02993   0.00021   0.00539   0.00677   0.01215  -1.01778
   D66        1.12200  -0.00003   0.00416   0.00523   0.00939   1.13139
   D67       -0.94281   0.00002   0.00306   0.00766   0.01072  -0.93209
   D68       -3.09815   0.00029   0.00527   0.00719   0.01245  -3.08569
   D69       -3.10605  -0.00002   0.00067  -0.00731  -0.00664  -3.11269
   D70        1.05827   0.00001   0.00089  -0.00700  -0.00610   1.05217
   D71       -1.04355   0.00007   0.00128  -0.00462  -0.00333  -1.04688
   D72       -1.05043  -0.00004   0.00200  -0.00972  -0.00771  -1.05814
   D73        3.11389  -0.00001   0.00223  -0.00941  -0.00717   3.10671
   D74        1.01208   0.00005   0.00262  -0.00703  -0.00441   1.00767
   D75        1.10384  -0.00009  -0.00065  -0.00746  -0.00811   1.09573
   D76       -1.01503  -0.00007  -0.00042  -0.00715  -0.00756  -1.02259
   D77       -3.11684  -0.00001  -0.00003  -0.00477  -0.00480  -3.12164
   D78        1.41368  -0.00126  -0.00540  -0.00861  -0.01402   1.39967
   D79       -0.74958   0.00110  -0.00585   0.00191  -0.00392  -0.75351
   D80       -2.78765   0.00001  -0.00625   0.00013  -0.00612  -2.79377
   D81       -0.65495  -0.00145  -0.00585  -0.00805  -0.01392  -0.66887
   D82       -2.81822   0.00091  -0.00630   0.00247  -0.00382  -2.82204
   D83        1.42690  -0.00017  -0.00670   0.00069  -0.00602   1.42088
   D84       -2.78205  -0.00135  -0.00494  -0.01091  -0.01586  -2.79791
   D85        1.33787   0.00102  -0.00539  -0.00040  -0.00577   1.33210
   D86       -0.70020  -0.00007  -0.00579  -0.00218  -0.00797  -0.70816
   D87       -3.09947  -0.00008  -0.00158  -0.01020  -0.01178  -3.11125
   D88        0.00403   0.00009   0.00042  -0.00533  -0.00491  -0.00087
   D89       -2.59673  -0.00018  -0.03628   0.06587   0.02820  -2.56852
   D90       -0.53285  -0.00099  -0.04204   0.07767   0.03622  -0.49663
   D91        1.50416   0.00000  -0.03971   0.08229   0.04342   1.54758
   D92       -0.35966   0.00093  -0.03176   0.05725   0.02409  -0.33557
   D93        1.70422   0.00013  -0.03753   0.06904   0.03210   1.73632
   D94       -2.54196   0.00111  -0.03519   0.07367   0.03930  -2.50266
   D95        1.58714  -0.00021  -0.03532   0.06129   0.02455   1.61169
   D96       -2.63216  -0.00102  -0.04108   0.07308   0.03256  -2.59960
   D97       -0.59515  -0.00003  -0.03875   0.07771   0.03976  -0.55539
   D98       -0.68848   0.00041   0.03987  -0.07585  -0.03596  -0.72444
   D99        2.49135   0.00015   0.03779  -0.08081  -0.04300   2.44835
   D100      -2.92281  -0.00061   0.03717  -0.07256  -0.03542  -2.95822
   D101       0.25702  -0.00088   0.03508  -0.07752  -0.04246   0.21456
   D102       1.38815   0.00027   0.04025  -0.07740  -0.03715   1.35101
   D103      -1.71520   0.00001   0.03816  -0.08236  -0.04419  -1.75940
         Item               Value     Threshold  Converged?
 Maximum Force            0.006666     0.000450     NO 
 RMS     Force            0.001000     0.000300     NO 
 Maximum Displacement     1.703637     0.001800     NO 
 RMS     Displacement     0.269769     0.001200     NO 
 Predicted change in Energy=-1.734163D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 09:14:31 2021, MaxMem=  4294967296 cpu:       125.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.764143   -0.564672   -0.689869
      2          6           0       -3.817020   -0.407603    0.430908
      3          6           0       -4.760060    0.767372    0.197549
      4          1           0       -4.246634    1.721952    0.214341
      5          1           0       -5.506927    0.784526    0.984068
      6          1           0       -5.278105    0.677260   -0.753233
      7          6           0       -4.621945   -1.697026    0.574939
      8          1           0       -4.009318   -2.567779    0.788118
      9          1           0       -5.189825   -1.899031   -0.329389
     10          1           0       -5.323035   -1.597249    1.396672
     11          6           0       -2.079496    0.743432   -1.016600
     12          8           0       -1.034863    1.079713   -0.513965
     13          7           0       -1.705281   -1.513179   -0.287522
     14          1           0       -2.097875   -2.237015    0.293184
     15          1           0       -1.336401   -1.979935   -1.103543
     16         29           0       -0.125583   -0.657892    0.649583
     17          1           0        4.300587   -0.888060    0.611324
     18          1           0        3.820461    0.467771    2.628204
     19          1           0        4.086803    1.947831    1.711710
     20          6           0        4.347819    0.894853    1.782213
     21          6           0        4.078573    0.167570    0.465951
     22          1           0        4.825606    1.788201   -0.751936
     23          6           0        5.009046    0.725694   -0.609409
     24          1           0        4.894215    0.228817   -1.562198
     25          8           0        2.963050   -0.982289   -1.944028
     26          6           0        2.592962    0.287180    0.046315
     27          1           0        5.406989    0.833282    2.007218
     28          7           0        1.626380    0.209651    1.156355
     29          6           0        2.137047   -0.732859   -0.977426
     30          8           0        1.043416   -1.262191   -0.913247
     31          1           0        2.580658   -1.617025   -2.555998
     32          1           0        6.039508    0.607284   -0.291206
     33         17           0       -0.902400   -0.792274    2.806212
     34          1           0       -3.269635   -0.234544    1.353198
     35          1           0       -3.259734   -0.913736   -1.589840
     36          8           0       -2.719219    1.472377   -1.893115
     37          1           0       -2.252291    2.298866   -2.039650
     38          1           0        2.448255    1.251167   -0.436362
     39          1           0        1.984298   -0.344117    1.919666
     40          1           0        1.463995    1.129949    1.534524
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545756   0.000000
     3  C    2.558425   1.524581   0.000000
     4  H    2.871241   2.183226   1.084026   0.000000
     5  H    3.485006   2.140781   1.084765   1.749167   0.000000
     6  H    2.804713   2.171149   1.086498   1.758270   1.755585
     7  C    2.516623   1.526847   2.496949   3.458367   2.666211
     8  H    2.783405   2.197940   3.469239   4.334436   3.676844
     9  H    2.791843   2.164949   2.751739   3.781107   3.004530
    10  H    3.459450   2.148497   2.710401   3.684243   2.424235
    11  C    1.512161   2.537548   2.942814   2.677537   3.968834
    12  O    2.392772   3.293219   3.805378   3.355349   4.725526
    13  N    1.477409   2.489555   3.842901   4.144444   4.620488
    14  H    2.051106   2.514195   4.015311   4.505197   4.607459
    15  H    2.052448   3.313645   4.578426   4.889810   5.421592
    16  Cu   2.960544   3.706369   4.869712   4.778719   5.581336
    17  H    7.190834   8.133814   9.219924   8.945655   9.956094
    18  H    7.445304   7.995342   8.923182   8.513385   9.476481
    19  H    7.682169   8.346193   9.052798   8.469906   9.691357
    20  C    7.669512   8.377769   9.245587   8.775360   9.887631
    21  C    6.978170   7.916592   8.863026   8.472808   9.619298
    22  H    7.946330   8.995313   9.686517   9.123794  10.525318
    23  C    7.879974   8.959133   9.802467   9.345517  10.636180
    24  H    7.748615   8.958968   9.828112   9.430835  10.722688
    25  O    5.877760   7.206937   8.203299   7.996938   9.134326
    26  C    5.474139   6.458987   7.370237   6.990485   8.169146
    27  H    8.717566   9.439645  10.327059   9.858833  10.961879
    28  N    4.825434   5.526109   6.482051   6.137324   7.158508
    29  C    4.912499   6.126999   7.155512   6.942463   8.036185
    30  O    3.877362   5.114774   6.247666   6.177474   7.120102
    31  H    5.758193   7.163421   8.194725   8.089219   9.149238
    32  H    8.890258   9.934918  10.811808  10.358705  11.617999
    33  Cl   3.967426   3.779557   4.911126   4.921690   5.196939
    34  H    2.130406   1.086369   2.135586   2.465644   2.486008
    35  H    1.085082   2.156423   2.876085   3.343036   3.815622
    36  O    2.366303   3.184427   3.005485   2.614699   4.064804
    37  H    3.206830   3.984597   3.693162   3.064426   4.693480
    38  H    5.525454   6.538910   7.252290   6.742892   8.094461
    39  H    5.422731   5.989635   7.048934   6.782425   7.633324
    40  H    5.069203   5.609916   6.376350   5.891064   7.001149
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.798539   0.000000
     8  H    3.809969   1.085803   0.000000
     9  H    2.612415   1.086786   1.757738   0.000000
    10  H    3.130096   1.084770   1.743019   1.757301   0.000000
    11  C    3.210116   3.866895   4.236194   4.138721   4.671532
    12  O    4.268995   4.665099   4.883339   5.115730   5.404172
    13  N    4.216632   3.047059   2.752775   3.506092   3.991456
    14  H    4.438677   2.596518   2.001995   3.172064   3.468234
    15  H    4.766595   3.700289   3.326925   3.931251   4.721310
    16  Cu   5.504454   4.615479   4.330157   5.305220   5.334233
    17  H    9.801203   8.959204   8.479814   9.590356   9.681622
    18  H    9.708857   8.954131   8.596856   9.774168   9.454337
    19  H    9.766872   9.508918   9.316165  10.247939  10.060412
    20  C    9.956619   9.414458   9.100538  10.160281   9.994230
    21  C    9.449530   8.898742   8.543999   9.529250   9.610986
    22  H   10.164604  10.156950   9.970066  10.680968  10.912044
    23  C   10.288270  10.001412   9.702110  10.534921  10.778326
    24  H   10.214285   9.941505   9.623816  10.379567  10.792665
    25  O    8.490509   8.024226   7.654563   8.361630   8.955315
    26  C    7.921183   7.501427   7.231264   8.092741   8.248488
    27  H   11.037014  10.441906  10.085647  11.190073  11.018787
    28  N    7.178935   6.558585   6.293712   7.287978   7.184498
    29  C    7.551370   7.001674   6.652961   7.447346   7.876315
    30  O    6.614280   5.873678   5.489019   6.292833   6.780832
    31  H    8.382951   7.854085   7.450828   8.088122   8.836988
    32  H   11.327256  10.941967  10.593625  11.505694  11.696849
    33  Cl   5.828891   4.430820   4.108292   5.425764   4.709224
    34  H    3.049982   2.138523   2.512058   3.047744   2.464814
    35  H    2.702776   2.674964   2.992059   2.506949   3.693732
    36  O    2.911948   4.444859   5.017592   4.462681   5.198573
    37  H    3.666065   5.330900   5.896411   5.401522   6.034691
    38  H    7.754123   7.726727   7.601576   8.262897   8.477408
    39  H    7.805774   6.876126   6.492189   7.677503   7.432428
    40  H    7.134051   6.778736   6.647366   7.544681   7.315763
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207056   0.000000
    13  N    2.400809   2.687718   0.000000
    14  H    3.255600   3.575216   1.007614   0.000000
    15  H    2.824266   3.130491   1.009863   1.611452   0.000000
    16  Cu   2.925346   2.280330   2.026111   2.551585   2.507455
    17  H    6.783610   5.797020   6.104846   6.546847   5.992378
    18  H    6.940466   5.815657   6.554345   6.913384   6.819856
    19  H    6.849634   5.651435   7.037311   7.601012   7.263893
    20  C    7.011894   5.854902   6.835382   7.319342   6.993022
    21  C    6.360140   5.285780   6.070058   6.630262   6.032996
    22  H    6.988707   5.907934   7.332617   8.076461   7.231377
    23  C    7.100249   6.055021   7.085079   7.752460   6.915873
    24  H    7.013925   6.080854   6.943536   7.642780   6.626426
    25  O    5.409761   4.720196   4.981884   5.673836   4.492994
    26  C    4.813504   3.755415   4.672005   5.332584   4.679945
    27  H    8.074590   6.922034   7.833013   8.287800   7.941306
    28  N    4.328992   3.260244   4.019066   4.538867   4.321979
    29  C    4.467685   3.682558   3.980999   4.670278   3.692689
    30  O    3.712921   3.156451   2.830169   3.503350   2.492970
    31  H    5.445965   4.951191   4.850365   5.512793   4.193409
    32  H    8.152482   7.093627   8.029827   8.639939   7.858603
    33  Cl   4.284605   3.813851   3.276509   3.135562   4.109147
    34  H    2.826448   3.194961   2.602706   2.550793   3.580414
    35  H    2.113710   3.175121   2.114637   2.578131   2.252215
    36  O    1.307244   2.212079   3.538297   4.350352   3.801851
    37  H    1.869724   2.301343   4.230942   5.102958   4.474739
    38  H    4.592930   3.488199   4.991556   5.776413   5.020835
    39  H    5.130189   4.131003   4.455489   4.784626   4.779409
    40  H    4.383373   3.231583   4.511130   5.056114   4.947020
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.432315   0.000000
    18  H    4.555581   2.477217   0.000000
    19  H    5.065777   3.049398   1.761101   0.000000
    20  C    4.868798   2.133539   1.084531   1.087135   0.000000
    21  C    4.288360   1.088476   2.198200   2.172857   1.527736
    22  H    5.697534   3.049015   3.765528   2.576987   2.729150
    23  C    5.464777   2.143900   3.458526   2.780601   2.487105
    24  H    5.556671   2.514758   4.332380   3.784890   3.453583
    25  O    4.046197   2.885777   4.872693   4.817970   4.396148
    26  C    2.940677   2.148582   2.864528   2.786191   2.542072
    27  H    5.888644   2.477027   1.742497   1.752837   1.084555
    28  N    2.019610   2.941667   2.654610   3.063228   2.875314
    29  C    2.787880   2.688702   4.156436   4.268383   3.892629
    30  O    2.043079   3.615723   4.821475   5.143621   4.778852
    31  H    4.303420   3.677156   5.723586   5.761076   5.315304
    32  H    6.363497   2.464642   3.669685   3.101902   2.691389
    33  Cl   2.296204   5.647813   4.891300   5.796401   5.608902
    34  H    3.249517   7.634509   7.237979   7.681697   7.712665
    35  H    3.860489   7.874277   8.356411   8.547537   8.515668
    36  O    4.210737   7.818028   8.013674   7.716395   7.986526
    37  H    4.527392   7.753991   7.875283   7.374282   7.754956
    38  H    3.383552   3.017461   3.447930   2.790052   2.942342
    39  H    2.482572   2.715295   2.129009   3.117177   2.672110
    40  H    2.550736   3.601515   2.680959   2.753079   2.903973
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160498   0.000000
    23  C    1.527640   1.087604   0.000000
    24  H    2.186872   1.758667   1.080685   0.000000
    25  O    2.893884   3.544829   2.980690   2.311270   0.000000
    26  C    1.548367   2.806237   2.541599   2.808288   2.389557
    27  H    2.140880   2.977047   2.648901   3.656371   4.988134
    28  N    2.547877   4.045793   3.850539   4.250840   3.580472
    29  C    2.581401   3.692552   3.242096   2.978045   1.295692
    30  O    3.627476   4.861674   4.446372   4.180059   2.196782
    31  H    3.815849   4.459820   3.895460   3.122069   0.961052
    32  H    2.147534   1.755105   1.084955   1.752243   3.837076
    33  Cl   5.586432   7.220065   6.993990   7.329828   6.127202
    34  H    7.412494   8.605581   8.562152   8.681168   7.090641
    35  H    7.697158   8.565937   8.486559   8.233655   6.233233
    36  O    7.312844   7.637174   7.869658   7.721420   6.190005
    37  H    7.134444   7.212185   7.566205   7.455575   6.162378
    38  H    2.155525   2.457598   2.619869   2.880178   2.743428
    39  H    2.600211   4.444915   4.085317   4.573756   4.036503
    40  H    2.983963   4.118449   4.162602   4.708305   4.336939
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.473056   0.000000
    28  N    1.473933   3.925034   0.000000
    29  C    1.515382   4.696107   2.387912   0.000000
    30  O    2.392155   5.653397   2.605651   1.216693   0.000000
    31  H    3.224621   5.900432   4.246051   1.862909   2.277641
    32  H    3.477796   2.394558   4.661463   4.182832   5.370550
    33  Cl   4.582556   6.564238   3.181292   4.853626   4.223908
    34  H    6.029112   8.766516   4.920064   5.908667   4.979482
    35  H    6.194615   9.544788   5.716440   5.434428   4.369931
    36  O    5.778006   9.036388   5.456920   5.411550   4.753465
    37  H    5.645760   8.785764   5.442734   5.439298   4.981124
    38  H    1.087745   3.860029   2.072916   2.079895   2.918555
    39  H    2.068442   3.620600   1.008667   2.927045   3.123062
    40  H    2.049291   3.982292   1.008132   3.198897   3.448305
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.694729   0.000000
    33  Cl   6.447108   7.729350   0.000000
    34  H    7.170704   9.490674   2.833040   0.000000
    35  H    5.961397   9.511879   4.989694   3.020409   0.000000
    36  O    6.170293   8.945938   5.523871   3.708785   2.465292
    37  H    6.241652   8.641321   5.904214   4.354834   3.396775
    38  H    3.568881   3.651404   5.090858   6.172855   6.212765
    39  H    4.691216   4.715702   3.052841   5.285519   6.335690
    40  H    5.052244   4.953967   3.303326   4.929704   6.020956
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960510   0.000000
    38  H    5.373440   5.075760   0.000000
    39  H    6.321395   6.372616   2.882891   0.000000
    40  H    5.418972   5.286953   2.206321   1.609944   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 3.54D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.680816    0.848134   -0.363603
      2          6           0       -3.726235   -0.195842    0.090900
      3          6           0       -4.593135    0.296993    1.244133
      4          1           0       -4.021170    0.473833    2.147845
      5          1           0       -5.340566   -0.455190    1.472790
      6          1           0       -5.112047    1.215882    0.985578
      7          6           0       -4.610671   -0.595719   -1.087715
      8          1           0       -4.054461   -0.998798   -1.928622
      9          1           0       -5.186491    0.254947   -1.442543
     10          1           0       -5.307393   -1.365610   -0.773751
     11          6           0       -1.914536    1.432555    0.801686
     12          8           0       -0.852930    0.994690    1.173508
     13          7           0       -1.684844    0.236114   -1.267047
     14          1           0       -2.124157   -0.477830   -1.826131
     15          1           0       -1.342621    0.928437   -1.917736
     16         29           0       -0.058523   -0.525622   -0.328982
     17          1           0        4.344751   -0.612632   -0.828007
     18          1           0        3.942289   -2.288365    0.951473
     19          1           0        4.304144   -1.084083    2.184453
     20          6           0        4.498616   -1.380294    1.156687
     21          6           0        4.189666   -0.243363    0.184104
     22          1           0        5.041236    1.276970    1.461275
     23          6           0        5.157404    0.909688    0.444175
     24          1           0        5.015523    1.737556   -0.235814
     25          8           0        3.014017    1.887382   -1.381891
     26          6           0        2.716089    0.217421    0.301098
     27          1           0        5.550980   -1.631310    1.080650
     28          7           0        1.742187   -0.867188    0.519311
     29          6           0        2.201401    1.009733   -0.883690
     30          8           0        1.076605    0.853690   -1.320525
     31          1           0        2.595147    2.357600   -2.107882
     32          1           0        6.177200    0.556060    0.334213
     33         17           0       -0.850705   -2.648234    0.044542
     34          1           0       -3.172749   -1.069835    0.422542
     35          1           0       -3.193688    1.662182   -0.865290
     36          8           0       -2.504032    2.454297    1.365090
     37          1           0       -1.985830    2.764425    2.111994
     38          1           0        2.633764    0.895585    1.147564
     39          1           0        2.061815   -1.736414    0.119697
     40          1           0        1.636100   -1.039186    1.506981
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6003227      0.1846922      0.1651713
 Leave Link  202 at Sat Jul 24 09:14:31 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2163.7387581334 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2751
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.22D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     203
 GePol: Fraction of low-weight points (<1% of avg)   =       7.38%
 GePol: Cavity surface area                          =    366.934 Ang**2
 GePol: Cavity volume                                =    398.987 Ang**3
 Leave Link  301 at Sat Jul 24 09:14:31 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.09D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   591   591   591   591   591 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 09:14:34 2021, MaxMem=  4294967296 cpu:        34.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 09:14:34 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996305   -0.085694   -0.005596    0.001296 Ang=  -9.85 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75522484852    
 Leave Link  401 at Sat Jul 24 09:14:44 2021, MaxMem=  4294967296 cpu:       141.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22704003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2736.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.04D-15 for   2102   1227.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2736.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.88D-11 for   2749   2003.
 E= -2904.85761576912    
 DIIS: error= 9.19D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.85761576912     IErMin= 1 ErrMin= 9.19D-03
 ErrMax= 9.19D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-01 BMatP= 6.76D-01
 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.19D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.471 Goal=   None    Shift=    0.000
 Gap=     0.469 Goal=   None    Shift=    0.000
 GapD=    0.469 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.98D-03 MaxDP=7.10D-01              OVMax= 6.95D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.84D-03    CP:  9.53D-01
 E= -2905.09210369945     Delta-E=       -0.234487930329 Rises=F Damp=F
 DIIS: error= 1.71D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09210369945     IErMin= 2 ErrMin= 1.71D-03
 ErrMax= 1.71D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-02 BMatP= 6.76D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02
 Coeff-Com: -0.817D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.803D-01 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.02D-03 MaxDP=1.91D-01 DE=-2.34D-01 OVMax= 2.50D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.13D-04    CP:  9.34D-01  1.01D+00
 E= -2905.09909466852     Delta-E=       -0.006990969071 Rises=F Damp=F
 DIIS: error= 2.21D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09909466852     IErMin= 2 ErrMin= 1.71D-03
 ErrMax= 2.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-02 BMatP= 2.00D-02
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02
 Coeff-Com: -0.602D-01 0.549D+00 0.512D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.589D-01 0.536D+00 0.522D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.22D-04 MaxDP=8.96D-02 DE=-6.99D-03 OVMax= 1.38D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.77D-04    CP:  9.39D-01  1.01D+00  9.78D-01
 E= -2905.10199949537     Delta-E=       -0.002904826846 Rises=F Damp=F
 DIIS: error= 9.28D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10199949537     IErMin= 4 ErrMin= 9.28D-04
 ErrMax= 9.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.59D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.28D-03
 Coeff-Com: -0.185D-02-0.468D-01 0.174D+00 0.874D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.183D-02-0.463D-01 0.173D+00 0.875D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=2.10D-02 DE=-2.90D-03 OVMax= 9.41D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  9.40D-01  1.02D+00  1.04D+00  9.87D-01
 E= -2905.10264890648     Delta-E=       -0.000649411112 Rises=F Damp=F
 DIIS: error= 7.56D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10264890648     IErMin= 5 ErrMin= 7.56D-04
 ErrMax= 7.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.29D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.56D-03
 Coeff-Com:  0.345D-02-0.589D-01 0.321D-01 0.350D+00 0.674D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.342D-02-0.584D-01 0.318D-01 0.347D+00 0.676D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.97D-05 MaxDP=1.08D-02 DE=-6.49D-04 OVMax= 6.13D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.74D-05    CP:  9.39D-01  1.01D+00  1.06D+00  1.03D+00  9.62D-01
 E= -2905.10293265008     Delta-E=       -0.000283743605 Rises=F Damp=F
 DIIS: error= 6.98D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10293265008     IErMin= 6 ErrMin= 6.98D-04
 ErrMax= 6.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 3.28D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.98D-03
 Coeff-Com:  0.110D-02 0.629D-02-0.558D-01-0.242D+00 0.178D+00 0.111D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.110D-02 0.624D-02-0.554D-01-0.240D+00 0.177D+00 0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.12D-05 MaxDP=7.99D-03 DE=-2.84D-04 OVMax= 1.08D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.44D-05    CP:  9.38D-01  1.01D+00  1.07D+00  1.07D+00  1.04D+00
                    CP:  1.82D+00
 E= -2905.10333681799     Delta-E=       -0.000404167907 Rises=F Damp=F
 DIIS: error= 6.05D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10333681799     IErMin= 7 ErrMin= 6.05D-04
 ErrMax= 6.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 2.06D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03
 Coeff-Com: -0.199D-02 0.555D-01-0.709D-01-0.479D+00-0.509D+00 0.922D+00
 Coeff-Com:  0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.197D-02 0.552D-01-0.704D-01-0.476D+00-0.506D+00 0.917D+00
 Coeff:      0.108D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.28D-05 MaxDP=8.63D-03 DE=-4.04D-04 OVMax= 1.61D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.84D-05    CP:  9.39D-01  1.02D+00  1.07D+00  1.08D+00  1.32D+00
                    CP:  2.77D+00  1.79D+00
 E= -2905.10383803016     Delta-E=       -0.000501212172 Rises=F Damp=F
 DIIS: error= 4.37D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10383803016     IErMin= 8 ErrMin= 4.37D-04
 ErrMax= 4.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 1.73D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.37D-03
 Coeff-Com: -0.302D-02 0.350D-01 0.155D-01-0.410D-01-0.531D+00-0.578D+00
 Coeff-Com:  0.502D+00 0.160D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.301D-02 0.349D-01 0.155D-01-0.408D-01-0.529D+00-0.575D+00
 Coeff:      0.500D+00 0.160D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.53D-05 MaxDP=8.19D-03 DE=-5.01D-04 OVMax= 3.08D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.36D-05    CP:  9.39D-01  1.02D+00  1.07D+00  1.10D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  2.78D+00
 E= -2905.10434226738     Delta-E=       -0.000504237221 Rises=F Damp=F
 DIIS: error= 1.88D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10434226738     IErMin= 9 ErrMin= 1.88D-04
 ErrMax= 1.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 8.92D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03
 Coeff-Com: -0.197D-03-0.102D-01 0.309D-01 0.161D+00 0.438D-01-0.516D+00
 Coeff-Com: -0.175D+00 0.358D+00 0.111D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.197D-03-0.102D-01 0.308D-01 0.161D+00 0.437D-01-0.515D+00
 Coeff:     -0.175D+00 0.357D+00 0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.87D-05 MaxDP=9.01D-03 DE=-5.04D-04 OVMax= 1.39D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.51D-05    CP:  9.39D-01  1.02D+00  1.07D+00  1.08D+00  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.41D+00
 E= -2905.10445496071     Delta-E=       -0.000112693330 Rises=F Damp=F
 DIIS: error= 9.22D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10445496071     IErMin=10 ErrMin= 9.22D-05
 ErrMax= 9.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 2.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.596D-03-0.821D-02-0.803D-03 0.140D-01 0.132D+00-0.266D-01
 Coeff-Com:  0.368D-01-0.459D+00 0.585D-01 0.125D+01
 Coeff:      0.596D-03-0.821D-02-0.803D-03 0.140D-01 0.132D+00-0.266D-01
 Coeff:      0.368D-01-0.459D+00 0.585D-01 0.125D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.74D-05 MaxDP=8.41D-03 DE=-1.13D-04 OVMax= 8.59D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.12D-05    CP:  9.39D-01  1.01D+00  1.08D+00  1.09D+00  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00  1.57D+00
 E= -2905.10448935029     Delta-E=       -0.000034389576 Rises=F Damp=F
 DIIS: error= 5.08D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10448935029     IErMin=11 ErrMin= 5.08D-05
 ErrMax= 5.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 1.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.809D-04 0.368D-02-0.539D-02-0.371D-01-0.281D-01 0.830D-02
 Coeff-Com:  0.140D+00-0.712D-01-0.359D+00 0.376D+00 0.973D+00
 Coeff:     -0.809D-04 0.368D-02-0.539D-02-0.371D-01-0.281D-01 0.830D-02
 Coeff:      0.140D+00-0.712D-01-0.359D+00 0.376D+00 0.973D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.00D-05 MaxDP=4.42D-03 DE=-3.44D-05 OVMax= 4.44D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.26D-06    CP:  9.39D-01  1.01D+00  1.08D+00  1.09D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.92D+00  1.88D+00
                    CP:  1.11D+00
 E= -2905.10449592294     Delta-E=       -0.000006572654 Rises=F Damp=F
 DIIS: error= 2.66D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10449592294     IErMin=12 ErrMin= 2.66D-05
 ErrMax= 2.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-07 BMatP= 3.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-03 0.358D-02-0.275D-02-0.228D-01-0.416D-01 0.254D-01
 Coeff-Com:  0.555D-01 0.540D-01-0.188D+00-0.509D-01 0.394D+00 0.774D+00
 Coeff:     -0.160D-03 0.358D-02-0.275D-02-0.228D-01-0.416D-01 0.254D-01
 Coeff:      0.555D-01 0.540D-01-0.188D+00-0.509D-01 0.394D+00 0.774D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.04D-06 MaxDP=6.76D-04 DE=-6.57D-06 OVMax= 6.90D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  9.39D-01  1.01D+00  1.08D+00  1.09D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00  1.93D+00
                    CP:  1.22D+00  1.15D+00
 E= -2905.10449678686     Delta-E=       -0.000000863917 Rises=F Damp=F
 DIIS: error= 2.12D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10449678686     IErMin=13 ErrMin= 2.12D-05
 ErrMax= 2.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 8.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-04 0.491D-03 0.405D-03 0.492D-03-0.893D-02 0.345D-02
 Coeff-Com: -0.580D-02 0.438D-01 0.161D-01-0.149D+00-0.109D+00 0.306D+00
 Coeff-Com:  0.902D+00
 Coeff:     -0.423D-04 0.491D-03 0.405D-03 0.492D-03-0.893D-02 0.345D-02
 Coeff:     -0.580D-02 0.438D-01 0.161D-01-0.149D+00-0.109D+00 0.306D+00
 Coeff:      0.902D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.33D-06 MaxDP=5.63D-04 DE=-8.64D-07 OVMax= 4.84D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  9.39D-01  1.01D+00  1.08D+00  1.09D+00  1.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.97D+00  1.96D+00
                    CP:  1.31D+00  1.34D+00  1.54D+00
 E= -2905.10449730362     Delta-E=       -0.000000516762 Rises=F Damp=F
 DIIS: error= 1.79D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10449730362     IErMin=14 ErrMin= 1.79D-05
 ErrMax= 1.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 3.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.622D-04-0.173D-02 0.190D-02 0.129D-01 0.218D-01-0.318D-01
 Coeff-Com: -0.136D-01-0.200D-01 0.103D+00-0.845D-02-0.204D+00-0.266D+00
 Coeff-Com:  0.210D+00 0.120D+01
 Coeff:      0.622D-04-0.173D-02 0.190D-02 0.129D-01 0.218D-01-0.318D-01
 Coeff:     -0.136D-01-0.200D-01 0.103D+00-0.845D-02-0.204D+00-0.266D+00
 Coeff:      0.210D+00 0.120D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.66D-06 MaxDP=3.43D-04 DE=-5.17D-07 OVMax= 4.73D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.22D-06    CP:  9.39D-01  1.01D+00  1.08D+00  1.09D+00  1.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.98D+00  1.97D+00
                    CP:  1.35D+00  1.58D+00  1.99D+00  1.44D+00
 E= -2905.10449775440     Delta-E=       -0.000000450781 Rises=F Damp=F
 DIIS: error= 1.43D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10449775440     IErMin=15 ErrMin= 1.43D-05
 ErrMax= 1.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 2.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.755D-04-0.116D-02 0.741D-04 0.387D-02 0.144D-01-0.206D-02
 Coeff-Com: -0.934D-02-0.492D-01 0.145D-01 0.143D+00 0.352D-01-0.317D+00
 Coeff-Com: -0.711D+00 0.217D+00 0.166D+01
 Coeff:      0.755D-04-0.116D-02 0.741D-04 0.387D-02 0.144D-01-0.206D-02
 Coeff:     -0.934D-02-0.492D-01 0.145D-01 0.143D+00 0.352D-01-0.317D+00
 Coeff:     -0.711D+00 0.217D+00 0.166D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.94D-06 MaxDP=6.75D-04 DE=-4.51D-07 OVMax= 7.70D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  9.39D-01  1.01D+00  1.08D+00  1.09D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.97D+00
                    CP:  1.38D+00  1.72D+00  2.51D+00  2.47D+00  2.19D+00
 E= -2905.10449826210     Delta-E=       -0.000000507695 Rises=F Damp=F
 DIIS: error= 8.68D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10449826210     IErMin=16 ErrMin= 8.68D-06
 ErrMax= 8.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.627D-05 0.848D-03-0.187D-02-0.970D-02-0.119D-01 0.446D-01
 Coeff-Com: -0.762D-02-0.695D-02-0.708D-01 0.506D-01 0.128D+00 0.618D-01
 Coeff-Com: -0.311D+00-0.640D+00 0.377D+00 0.140D+01
 Coeff:     -0.627D-05 0.848D-03-0.187D-02-0.970D-02-0.119D-01 0.446D-01
 Coeff:     -0.762D-02-0.695D-02-0.708D-01 0.506D-01 0.128D+00 0.618D-01
 Coeff:     -0.311D+00-0.640D+00 0.377D+00 0.140D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=4.03D-04 DE=-5.08D-07 OVMax= 7.20D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  9.39D-01  1.01D+00  1.08D+00  1.09D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.98D+00
                    CP:  1.38D+00  1.73D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00
 E= -2905.10449852977     Delta-E=       -0.000000267671 Rises=F Damp=F
 DIIS: error= 3.71D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10449852977     IErMin=17 ErrMin= 3.71D-06
 ErrMax= 3.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 7.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-04 0.676D-03-0.503D-03-0.400D-02-0.786D-02 0.874D-02
 Coeff-Com:  0.346D-02 0.137D-01-0.225D-01-0.264D-01 0.330D-01 0.103D+00
 Coeff-Com:  0.120D+00-0.216D+00-0.531D+00 0.355D+00 0.117D+01
 Coeff:     -0.309D-04 0.676D-03-0.503D-03-0.400D-02-0.786D-02 0.874D-02
 Coeff:      0.346D-02 0.137D-01-0.225D-01-0.264D-01 0.330D-01 0.103D+00
 Coeff:      0.120D+00-0.216D+00-0.531D+00 0.355D+00 0.117D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=4.15D-04 DE=-2.68D-07 OVMax= 4.26D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.05D-07    CP:  9.39D-01  1.01D+00  1.08D+00  1.09D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.00D+00  1.98D+00
                    CP:  1.39D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.23D+00  1.60D+00
 E= -2905.10449859714     Delta-E=       -0.000000067368 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10449859714     IErMin=18 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 1.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.916D-05 0.366D-04 0.223D-03 0.721D-03 0.525D-03-0.685D-02
 Coeff-Com:  0.260D-02 0.495D-02 0.101D-01-0.198D-01-0.209D-01 0.159D-01
 Coeff-Com:  0.117D+00 0.920D-01-0.291D+00-0.217D+00 0.453D+00 0.860D+00
 Coeff:     -0.916D-05 0.366D-04 0.223D-03 0.721D-03 0.525D-03-0.685D-02
 Coeff:      0.260D-02 0.495D-02 0.101D-01-0.198D-01-0.209D-01 0.159D-01
 Coeff:      0.117D+00 0.920D-01-0.291D+00-0.217D+00 0.453D+00 0.860D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.03D-07 MaxDP=7.54D-05 DE=-6.74D-08 OVMax= 1.21D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  9.39D-01  1.01D+00  1.08D+00  1.09D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.00D+00  1.98D+00
                    CP:  1.39D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  1.83D+00  1.18D+00
 E= -2905.10449860336     Delta-E=       -0.000000006224 Rises=F Damp=F
 DIIS: error= 9.97D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10449860336     IErMin=19 ErrMin= 9.97D-07
 ErrMax= 9.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-10 BMatP= 3.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-05-0.935D-04 0.102D-03 0.706D-03 0.104D-02-0.160D-02
 Coeff-Com: -0.840D-03-0.610D-03 0.483D-02-0.526D-03-0.990D-02-0.126D-01
 Coeff-Com:  0.669D-02 0.509D-01 0.254D-01-0.896D-01-0.981D-01 0.121D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.315D-05-0.935D-04 0.102D-03 0.706D-03 0.104D-02-0.160D-02
 Coeff:     -0.840D-03-0.610D-03 0.483D-02-0.526D-03-0.990D-02-0.126D-01
 Coeff:      0.669D-02 0.509D-01 0.254D-01-0.896D-01-0.981D-01 0.121D+00
 Coeff:      0.100D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.75D-07 MaxDP=2.20D-05 DE=-6.22D-09 OVMax= 3.46D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  9.39D-01  1.01D+00  1.08D+00  1.09D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.98D+00
                    CP:  1.39D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.88D+00  1.22D+00  1.11D+00
 E= -2905.10449860440     Delta-E=       -0.000000001040 Rises=F Damp=F
 DIIS: error= 9.46D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10449860440     IErMin=20 ErrMin= 9.46D-07
 ErrMax= 9.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 8.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-05-0.215D-04-0.222D-04-0.300D-05 0.117D-05 0.878D-03
 Coeff-Com: -0.535D-03-0.964D-03-0.160D-02 0.465D-02 0.412D-02-0.528D-02
 Coeff-Com: -0.272D-01-0.178D-01 0.705D-01 0.417D-01-0.111D+00-0.175D+00
 Coeff-Com:  0.113D+00 0.110D+01
 Coeff:      0.224D-05-0.215D-04-0.222D-04-0.300D-05 0.117D-05 0.878D-03
 Coeff:     -0.535D-03-0.964D-03-0.160D-02 0.465D-02 0.412D-02-0.528D-02
 Coeff:     -0.272D-01-0.178D-01 0.705D-01 0.417D-01-0.111D+00-0.175D+00
 Coeff:      0.113D+00 0.110D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.29D-08 MaxDP=1.30D-05 DE=-1.04D-09 OVMax= 2.31D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10449860554     Delta-E=       -0.000000001139 Rises=F Damp=F
 DIIS: error= 8.27D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10449860554     IErMin=20 ErrMin= 8.27D-07
 ErrMax= 8.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 4.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-04-0.800D-04-0.494D-03-0.554D-03 0.113D-02 0.533D-03
 Coeff-Com:  0.245D-03-0.310D-02-0.778D-04 0.595D-02 0.987D-02-0.713D-03
 Coeff-Com: -0.338D-01-0.296D-01 0.624D-01 0.853D-01-0.689D-01-0.801D+00
 Coeff-Com: -0.117D+00 0.189D+01
 Coeff:      0.524D-04-0.800D-04-0.494D-03-0.554D-03 0.113D-02 0.533D-03
 Coeff:      0.245D-03-0.310D-02-0.778D-04 0.595D-02 0.987D-02-0.713D-03
 Coeff:     -0.338D-01-0.296D-01 0.624D-01 0.853D-01-0.689D-01-0.801D+00
 Coeff:     -0.117D+00 0.189D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=1.57D-05 DE=-1.14D-09 OVMax= 4.16D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.19D-07    CP:  1.00D+00
 E= -2905.10449860671     Delta-E=       -0.000000001170 Rises=F Damp=F
 DIIS: error= 5.56D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10449860671     IErMin=20 ErrMin= 5.56D-07
 ErrMax= 5.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 2.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04 0.540D-04 0.173D-03-0.702D-03 0.191D-03 0.747D-03
 Coeff-Com:  0.185D-02-0.449D-02-0.488D-02 0.479D-02 0.261D-01 0.165D-01
 Coeff-Com: -0.653D-01-0.343D-01 0.980D-01 0.148D+00-0.145D+00-0.921D+00
 Coeff-Com:  0.155D+00 0.172D+01
 Coeff:      0.175D-04 0.540D-04 0.173D-03-0.702D-03 0.191D-03 0.747D-03
 Coeff:      0.185D-02-0.449D-02-0.488D-02 0.479D-02 0.261D-01 0.165D-01
 Coeff:     -0.653D-01-0.343D-01 0.980D-01 0.148D+00-0.145D+00-0.921D+00
 Coeff:      0.155D+00 0.172D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=2.06D-05 DE=-1.17D-09 OVMax= 4.78D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.34D-08    CP:  1.00D+00  2.03D+00
 E= -2905.10449860750     Delta-E=       -0.000000000793 Rises=F Damp=F
 DIIS: error= 2.48D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10449860750     IErMin=20 ErrMin= 2.48D-07
 ErrMax= 2.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-11 BMatP= 1.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.661D-05 0.564D-06-0.889D-04 0.390D-05 0.975D-04 0.383D-03
 Coeff-Com: -0.323D-03-0.888D-03-0.375D-03 0.262D-02 0.356D-02 0.206D-02
 Coeff-Com: -0.128D-01-0.167D-01 0.357D-01 0.260D+00-0.108D+00-0.689D+00
 Coeff-Com:  0.315D+00 0.121D+01
 Coeff:      0.661D-05 0.564D-06-0.889D-04 0.390D-05 0.975D-04 0.383D-03
 Coeff:     -0.323D-03-0.888D-03-0.375D-03 0.262D-02 0.356D-02 0.206D-02
 Coeff:     -0.128D-01-0.167D-01 0.357D-01 0.260D+00-0.108D+00-0.689D+00
 Coeff:      0.315D+00 0.121D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.40D-08 MaxDP=1.06D-05 DE=-7.93D-10 OVMax= 2.41D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.40D-08    CP:  1.00D+00  2.45D+00  1.56D+00
 E= -2905.10449860770     Delta-E=       -0.000000000198 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10449860770     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 4.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-04 0.163D-03-0.938D-04-0.216D-03-0.296D-03 0.124D-02
 Coeff-Com:  0.868D-03-0.187D-02-0.661D-02-0.228D-02 0.200D-01 0.436D-02
 Coeff-Com: -0.357D-01-0.322D-01 0.131D+00 0.259D+00-0.271D+00-0.467D+00
 Coeff-Com:  0.385D+00 0.102D+01
 Coeff:     -0.320D-04 0.163D-03-0.938D-04-0.216D-03-0.296D-03 0.124D-02
 Coeff:      0.868D-03-0.187D-02-0.661D-02-0.228D-02 0.200D-01 0.436D-02
 Coeff:     -0.357D-01-0.322D-01 0.131D+00 0.259D+00-0.271D+00-0.467D+00
 Coeff:      0.385D+00 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.39D-08 MaxDP=4.40D-06 DE=-1.98D-10 OVMax= 9.73D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.87D-08    CP:  1.00D+00  2.59D+00  1.84D+00  1.35D+00
 E= -2905.10449860771     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 6.56D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10449860771     IErMin=20 ErrMin= 6.56D-08
 ErrMax= 6.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-12 BMatP= 1.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-03-0.861D-04-0.809D-04-0.186D-03 0.368D-03 0.353D-03
 Coeff-Com: -0.473D-03-0.255D-02-0.128D-02 0.470D-02 0.515D-02-0.438D-02
 Coeff-Com: -0.212D-01-0.474D-01 0.110D+00 0.141D+00-0.226D+00-0.270D+00
 Coeff-Com:  0.246D+00 0.107D+01
 Coeff:      0.123D-03-0.861D-04-0.809D-04-0.186D-03 0.368D-03 0.353D-03
 Coeff:     -0.473D-03-0.255D-02-0.128D-02 0.470D-02 0.515D-02-0.438D-02
 Coeff:     -0.212D-01-0.474D-01 0.110D+00 0.141D+00-0.226D+00-0.270D+00
 Coeff:      0.246D+00 0.107D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.04D-08 MaxDP=4.86D-06 DE=-1.09D-11 OVMax= 3.56D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  2.62D+00  1.99D+00  1.49D+00  1.54D+00
 E= -2905.10449860769     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 4.01D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10449860771     IErMin=20 ErrMin= 4.01D-08
 ErrMax= 4.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 4.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-04 0.311D-05-0.300D-04-0.886D-04 0.488D-04 0.296D-03
 Coeff-Com:  0.343D-03-0.391D-03-0.263D-02 0.161D-02 0.674D-02-0.182D-02
 Coeff-Com: -0.550D-01-0.138D-01 0.134D+00 0.891D-02-0.218D+00-0.122D+00
 Coeff-Com:  0.448D+00 0.814D+00
 Coeff:      0.109D-04 0.311D-05-0.300D-04-0.886D-04 0.488D-04 0.296D-03
 Coeff:      0.343D-03-0.391D-03-0.263D-02 0.161D-02 0.674D-02-0.182D-02
 Coeff:     -0.550D-01-0.138D-01 0.134D+00 0.891D-02-0.218D+00-0.122D+00
 Coeff:      0.448D+00 0.814D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.77D-09 MaxDP=1.13D-06 DE= 2.27D-11 OVMax= 1.04D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.70D-09    CP:  1.00D+00  2.62D+00  2.02D+00  1.57D+00  1.80D+00
                    CP:  1.28D+00
 E= -2905.10449860780     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 1.95D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10449860780     IErMin=20 ErrMin= 1.95D-08
 ErrMax= 1.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-13 BMatP= 1.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.714D-05 0.165D-04-0.730D-04-0.242D-04 0.200D-03 0.429D-03
 Coeff-Com: -0.456D-03-0.802D-03 0.201D-03 0.102D-02 0.297D-02 0.326D-02
 Coeff-Com: -0.290D-01-0.117D-01 0.642D-01 0.236D-01-0.113D+00-0.186D+00
 Coeff-Com:  0.236D+00 0.101D+01
 Coeff:      0.714D-05 0.165D-04-0.730D-04-0.242D-04 0.200D-03 0.429D-03
 Coeff:     -0.456D-03-0.802D-03 0.201D-03 0.102D-02 0.297D-02 0.326D-02
 Coeff:     -0.290D-01-0.117D-01 0.642D-01 0.236D-01-0.113D+00-0.186D+00
 Coeff:      0.236D+00 0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.87D-09 MaxDP=1.12D-06 DE=-1.05D-10 OVMax= 3.59D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.28D-09    CP:  1.00D+00  2.61D+00  2.04D+00  1.64D+00  1.93D+00
                    CP:  1.42D+00  1.41D+00
 E= -2905.10449860775     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 7.40D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10449860780     IErMin=20 ErrMin= 7.40D-09
 ErrMax= 7.40D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-14 BMatP= 3.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.309D-04-0.382D-04-0.832D-04 0.507D-04 0.394D-03 0.187D-03
 Coeff-Com: -0.414D-03-0.660D-03-0.398D-03 0.234D-02 0.105D-01-0.105D-01
 Coeff-Com: -0.258D-01 0.212D-01 0.439D-01-0.524D-02-0.137D+00-0.128D+00
 Coeff-Com:  0.262D+00 0.967D+00
 Coeff:      0.309D-04-0.382D-04-0.832D-04 0.507D-04 0.394D-03 0.187D-03
 Coeff:     -0.414D-03-0.660D-03-0.398D-03 0.234D-02 0.105D-01-0.105D-01
 Coeff:     -0.258D-01 0.212D-01 0.439D-01-0.524D-02-0.137D+00-0.128D+00
 Coeff:      0.262D+00 0.967D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.53D-09 MaxDP=5.37D-07 DE= 5.00D-11 OVMax= 1.37D-07

 Error on total polarization charges =  0.01649
 SCF Done:  E(UBHandHLYP) =  -2905.10449861     A.U. after   28 cycles
            NFock= 28  Conv=0.25D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900740334519D+03 PE=-1.120183827285D+04 EE= 3.232254681593D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sat Jul 24 09:31:49 2021, MaxMem=  4294967296 cpu:     15326.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12179851D+03


 **** Warning!!: The largest beta MO coefficient is  0.12182883D+03

 Leave Link  801 at Sat Jul 24 09:31:49 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 09:31:53 2021, MaxMem=  4294967296 cpu:        52.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 09:31:53 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 09:47:56 2021, MaxMem=  4294967296 cpu:     14390.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.58D+02 2.59D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.30D+01 5.10D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.07D-01 1.45D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.79D-03 6.22D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.75D-05 6.54D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.20D-07 4.97D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.62D-09 4.23D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.49D-11 4.58D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.46D-13 3.66D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.62D-15 4.59D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.07D-16 1.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.47 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 11:22:33 2021, MaxMem=  4294967296 cpu:     86367.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Sat Jul 24 11:22:52 2021, MaxMem=  4294967296 cpu:       300.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 11:22:52 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 11:32:45 2021, MaxMem=  4294967296 cpu:      9471.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.60404261D+00 3.52065236D+00-9.59768263D-01
 Polarizability= 2.41398715D+02 5.13339442D+00 2.15561962D+02
                 7.53254272D+00-2.76735222D+00 1.95440881D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000309278   -0.000465805   -0.000525103
      2        6          -0.000139796   -0.000109386   -0.000069114
      3        6          -0.000090792   -0.000013744    0.000115642
      4        1          -0.000040610    0.000103763    0.000021293
      5        1           0.000036543   -0.000049760   -0.000022794
      6        1           0.000001569    0.000063524    0.000017003
      7        6           0.000010373   -0.000091008    0.000025763
      8        1          -0.000080248   -0.000016155   -0.000085844
      9        1           0.000031080   -0.000073269   -0.000018975
     10        1          -0.000007480    0.000028659   -0.000025775
     11        6          -0.000201725   -0.000523948   -0.000148327
     12        8           0.000771310   -0.000116741    0.000578300
     13        7          -0.003055269   -0.000591678    0.000707688
     14        1          -0.000136816    0.000205120   -0.000067156
     15        1           0.000017905    0.000005555    0.000490193
     16       29          -0.003073868    0.000987053    0.001981967
     17        1          -0.000088222    0.000050830   -0.000067673
     18        1          -0.000124550    0.000135537   -0.000298752
     19        1          -0.000248588   -0.000028749   -0.000083365
     20        6          -0.000202815    0.000193041    0.000000796
     21        6           0.000198050   -0.000276987   -0.000102340
     22        1           0.000081982   -0.000029030    0.000014723
     23        6          -0.000024807   -0.000006218   -0.000085228
     24        1           0.000022543    0.000047528    0.000012466
     25        8          -0.000004931   -0.000231414    0.000085408
     26        6           0.000725832   -0.000898117    0.000618637
     27        1           0.000036507    0.000009936   -0.000075723
     28        7          -0.000031396    0.001951894    0.000340753
     29        6           0.001105651    0.000139861   -0.000156114
     30        8           0.002661698    0.000095602   -0.001388296
     31        1          -0.000079477   -0.000120329   -0.000478656
     32        1          -0.000047500    0.000045308    0.000060865
     33       17           0.000724509   -0.000015342   -0.001323463
     34        1          -0.000036175    0.000250469    0.000092084
     35        1           0.000024342    0.000196774   -0.000088032
     36        8           0.000118346   -0.000063681   -0.000160121
     37        1          -0.000049045    0.000108968   -0.000029172
     38        1           0.000007078    0.000273533   -0.000203088
     39        1           0.001011795   -0.000592310   -0.000500542
     40        1          -0.000132279   -0.000579284    0.000840074
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003073868 RMS     0.000637476
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jul 24 11:32:45 2021, MaxMem=  4294967296 cpu:         5.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.011268085 RMS     0.001344007
 Search for a local minimum.
 Step number   8 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13440D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.86D-04 DEPred=-1.73D-03 R= 3.95D-01
 Trust test= 3.95D-01 RLast= 1.12D+00 DXMaxT set to 7.14D-01
 ITU=  0  0  1  1  1  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00096  -0.00003   0.00139   0.00186   0.00259
     Eigenvalues ---    0.00301   0.00326   0.00339   0.00390   0.00408
     Eigenvalues ---    0.00831   0.01185   0.01845   0.01947   0.02037
     Eigenvalues ---    0.02609   0.03570   0.03643   0.03717   0.03863
     Eigenvalues ---    0.04024   0.04130   0.04343   0.04382   0.04412
     Eigenvalues ---    0.04541   0.04651   0.04735   0.04745   0.04765
     Eigenvalues ---    0.04826   0.04881   0.04893   0.04939   0.05039
     Eigenvalues ---    0.05081   0.05123   0.05195   0.05354   0.05903
     Eigenvalues ---    0.05923   0.06080   0.06437   0.06676   0.08159
     Eigenvalues ---    0.08663   0.09280   0.09590   0.11366   0.12211
     Eigenvalues ---    0.12689   0.12703   0.13120   0.13142   0.13824
     Eigenvalues ---    0.13907   0.14644   0.14771   0.15017   0.15181
     Eigenvalues ---    0.15798   0.15973   0.16129   0.16179   0.17616
     Eigenvalues ---    0.18666   0.19233   0.19413   0.19980   0.20240
     Eigenvalues ---    0.21365   0.21531   0.25641   0.25776   0.26587
     Eigenvalues ---    0.27384   0.28451   0.30379   0.30994   0.31474
     Eigenvalues ---    0.31913   0.32254   0.33882   0.34576   0.34908
     Eigenvalues ---    0.35027   0.35029   0.35123   0.35150   0.35298
     Eigenvalues ---    0.35335   0.35537   0.35552   0.35691   0.35929
     Eigenvalues ---    0.36033   0.36235   0.36282   0.36430   0.36516
     Eigenvalues ---    0.39847   0.43786   0.46907   0.47225   0.47565
     Eigenvalues ---    0.47737   0.48343   0.52247   0.54968   0.55363
     Eigenvalues ---    0.64434   0.85423   0.88811   1.61469
 Eigenvalue     1 is  -9.65D-04 should be greater than     0.000000 Eigenvector:
                          D89       D95       D92       D90       D48
   1                    0.23241   0.23157   0.22200   0.19469  -0.19404
                          D96       D51       D98       D91       D97
   1                    0.19386  -0.19307  -0.19032   0.18843   0.18759
 Eigenvalue     2 is  -3.39D-05 should be greater than     0.000000 Eigenvector:
                          D1        D7        D3        D9        D4
   1                    0.25996   0.25725   0.25237   0.24967   0.24511
                          D2        D8        D6        D5        D34
   1                    0.24457   0.24186   0.23752   0.22972   0.20022
 RFO step:  Lambda=-1.59147506D-03 EMin=-9.64767984D-04
 Quintic linear search produced a step of -0.26917.
 Iteration  1 RMS(Cart)=  0.26327491 RMS(Int)=  0.01321554
 Iteration  2 RMS(Cart)=  0.04869808 RMS(Int)=  0.00046174
 Iteration  3 RMS(Cart)=  0.00082250 RMS(Int)=  0.00036445
 Iteration  4 RMS(Cart)=  0.00000056 RMS(Int)=  0.00036445
 ITry= 1 IFail=0 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92106   0.00026   0.00027  -0.00029  -0.00002   2.92104
    R2        2.85757  -0.00027  -0.00031  -0.00071  -0.00103   2.85654
    R3        2.79190  -0.00091  -0.00077  -0.00048  -0.00124   2.79066
    R4        2.05051   0.00000   0.00004  -0.00031  -0.00027   2.05023
    R5        2.88104   0.00010   0.00005  -0.00003   0.00002   2.88106
    R6        2.88532   0.00016  -0.00020  -0.00052  -0.00071   2.88461
    R7        2.05294   0.00010   0.00063   0.00138   0.00201   2.05495
    R8        2.04851   0.00007  -0.00005   0.00062   0.00057   2.04908
    R9        2.04991  -0.00004  -0.00006  -0.00020  -0.00026   2.04965
   R10        2.05318  -0.00003  -0.00016  -0.00020  -0.00037   2.05282
   R11        2.05187  -0.00004  -0.00034  -0.00004  -0.00039   2.05148
   R12        2.05373   0.00002  -0.00004   0.00004   0.00000   2.05373
   R13        2.04992  -0.00002  -0.00004  -0.00020  -0.00024   2.04968
   R14        2.28101   0.00088   0.00270   0.00189   0.00460   2.28560
   R15        2.47033   0.00012  -0.00321  -0.00210  -0.00531   2.46502
   R16        1.90412  -0.00014  -0.00013   0.00001  -0.00012   1.90400
   R17        1.90837  -0.00039   0.00015  -0.00034  -0.00020   1.90817
   R18        3.82880   0.00211  -0.00189   0.01365   0.01171   3.84051
   R19        3.81651   0.00392   0.00167   0.01204   0.01375   3.83026
   R20        4.33920  -0.00149  -0.00439  -0.01894  -0.02333   4.31587
   R21        2.05692  -0.00008   0.00013  -0.00164  -0.00151   2.05541
   R22        2.04947  -0.00022  -0.00027  -0.00053  -0.00080   2.04867
   R23        2.05439   0.00003  -0.00005   0.00066   0.00060   2.05499
   R24        2.88700  -0.00034  -0.00015  -0.00303  -0.00318   2.88382
   R25        2.04951   0.00002   0.00002   0.00004   0.00005   2.04957
   R26        2.88682   0.00005  -0.00003   0.00044   0.00041   2.88723
   R27        2.92599  -0.00057  -0.00020  -0.00471  -0.00491   2.92108
   R28        2.05527  -0.00004  -0.00010   0.00010   0.00000   2.05527
   R29        2.04220  -0.00004  -0.00024   0.00173   0.00149   2.04369
   R30        2.05027  -0.00003   0.00007   0.00015   0.00022   2.05049
   R31        2.44850   0.00031   0.00306   0.00099   0.00405   2.45255
   R32        1.81613   0.00041  -0.00024   0.00050   0.00025   1.81638
   R33        2.78533   0.00423   0.00044  -0.00189  -0.00145   2.78388
   R34        2.86366   0.00027   0.00129  -0.00027   0.00102   2.86467
   R35        2.05554   0.00033   0.00063  -0.00003   0.00061   2.05615
   R36        1.90610   0.00031   0.00012   0.00311   0.00323   1.90934
   R37        1.90509  -0.00019  -0.00013  -0.00044  -0.00057   1.90452
   R38        2.29922  -0.00251  -0.00270  -0.00123  -0.00392   2.29529
   R39        1.81510   0.00008   0.00026   0.00045   0.00072   1.81582
    A1        1.95752   0.00067   0.00240  -0.00541  -0.00301   1.95451
    A2        1.93473   0.00058   0.00061  -0.00176  -0.00117   1.93356
    A3        1.89966  -0.00045   0.00107   0.00211   0.00320   1.90286
    A4        1.86473  -0.00143  -0.00646   0.00224  -0.00424   1.86049
    A5        1.88164   0.00031   0.00003   0.00125   0.00129   1.88293
    A6        1.92483   0.00031   0.00227   0.00168   0.00397   1.92880
    A7        1.96997   0.00034   0.00069   0.00173   0.00243   1.97239
    A8        1.91949  -0.00031  -0.00121  -0.00242  -0.00364   1.91585
    A9        1.86350   0.00004   0.00086  -0.00131  -0.00045   1.86305
   A10        1.91686  -0.00003   0.00056   0.00150   0.00206   1.91892
   A11        1.89531  -0.00020  -0.00134  -0.00211  -0.00345   1.89186
   A12        1.89660   0.00016   0.00045   0.00260   0.00305   1.89965
   A13        1.96418   0.00011  -0.00006   0.00026   0.00020   1.96439
   A14        1.90402  -0.00012  -0.00030  -0.00007  -0.00037   1.90365
   A15        1.94438   0.00008   0.00047   0.00024   0.00071   1.94509
   A16        1.87647  -0.00001   0.00012  -0.00037  -0.00025   1.87622
   A17        1.88853  -0.00007  -0.00002  -0.00010  -0.00012   1.88841
   A18        1.88338   0.00000  -0.00022   0.00001  -0.00021   1.88317
   A19        1.98048   0.00010  -0.00018  -0.00172  -0.00191   1.97857
   A20        1.93258   0.00003  -0.00111  -0.00131  -0.00242   1.93016
   A21        1.91187  -0.00002   0.00064   0.00117   0.00181   1.91368
   A22        1.88508  -0.00010  -0.00013  -0.00195  -0.00209   1.88299
   A23        1.86470   0.00000   0.00060   0.00347   0.00407   1.86877
   A24        1.88570   0.00000   0.00024   0.00057   0.00082   1.88651
   A25        2.14464  -0.00065  -0.00382  -0.00203  -0.00585   2.13879
   A26        1.98852   0.00034   0.00416   0.00170   0.00586   1.99438
   A27        2.15002   0.00031  -0.00034   0.00033  -0.00001   2.15001
   A28        1.91654   0.00090   0.00617   0.00624   0.01420   1.93075
   A29        1.91609   0.00002  -0.00090  -0.00110  -0.00264   1.91345
   A30        1.99735  -0.00109  -0.01393  -0.00932  -0.02243   1.97492
   A31        1.85041  -0.00037   0.00092   0.00091   0.00091   1.85133
   A32        1.91821   0.00065  -0.00230   0.00494   0.00210   1.92032
   A33        1.85881  -0.00011   0.01106  -0.00123   0.00913   1.86794
   A34        1.71725  -0.00090  -0.01530  -0.00262  -0.01760   1.69964
   A35        1.65383  -0.00161  -0.00336   0.02455   0.02144   1.67527
   A36        1.89153   0.00005   0.00007   0.00192   0.00197   1.89350
   A37        1.98113  -0.00017  -0.00057  -0.00994  -0.01051   1.97061
   A38        1.86574   0.00017   0.00056   0.00468   0.00526   1.87100
   A39        1.94218  -0.00020  -0.00050   0.00092   0.00041   1.94259
   A40        1.87855   0.00015   0.00010  -0.00054  -0.00045   1.87810
   A41        1.90058   0.00004   0.00041   0.00351   0.00393   1.90450
   A42        1.88669   0.00036   0.00044   0.00025   0.00069   1.88738
   A43        1.90086  -0.00020   0.00053  -0.00275  -0.00222   1.89864
   A44        1.88264   0.00013  -0.00098   0.00588   0.00488   1.88753
   A45        1.90204   0.00013  -0.00094   0.00710   0.00615   1.90819
   A46        1.94532  -0.00088   0.00019  -0.00196  -0.00177   1.94355
   A47        1.94486   0.00046   0.00079  -0.00839  -0.00760   1.93726
   A48        1.92457   0.00005  -0.00067   0.00083   0.00016   1.92473
   A49        1.96918   0.00009   0.00056  -0.00334  -0.00278   1.96640
   A50        1.90940  -0.00009  -0.00006   0.00228   0.00222   1.91162
   A51        1.89200  -0.00004   0.00019   0.00021   0.00040   1.89240
   A52        1.88099  -0.00004  -0.00037  -0.00048  -0.00084   1.88015
   A53        1.88527   0.00003   0.00033   0.00057   0.00091   1.88618
   A54        1.92680   0.00037  -0.00184   0.00118  -0.00066   1.92613
   A55        2.00538  -0.00314  -0.00173   0.01604   0.01432   2.01970
   A56        2.00397  -0.00331  -0.00009   0.00544   0.00531   2.00929
   A57        1.89269   0.00133   0.00076  -0.00943  -0.00861   1.88408
   A58        1.85050   0.00672   0.00307  -0.00813  -0.00517   1.84533
   A59        1.86875  -0.00070  -0.00122  -0.00838  -0.00957   1.85918
   A60        1.83044  -0.00063  -0.00084   0.00255   0.00168   1.83213
   A61        1.98504   0.01127   0.01022  -0.02872  -0.01850   1.96654
   A62        1.83576  -0.00208  -0.00600   0.04624   0.04021   1.87597
   A63        1.92467  -0.00424  -0.00137  -0.01321  -0.01508   1.90959
   A64        1.94561  -0.00445  -0.00195  -0.00472  -0.00687   1.93874
   A65        1.91784  -0.00338  -0.00219   0.00011  -0.00164   1.91620
   A66        1.84882   0.00232   0.00047   0.00380   0.00408   1.85291
   A67        2.02836  -0.00081  -0.00314   0.00372   0.00058   2.02894
   A68        2.12777  -0.00148   0.00054   0.00462   0.00516   2.13293
   A69        2.12662   0.00229   0.00254  -0.00824  -0.00569   2.12093
   A70        1.92220   0.00015   0.00157   0.00260   0.00417   1.92636
   A71        3.37108  -0.00251  -0.01866   0.02193   0.00384   3.37492
   A72        3.13142   0.00145   0.00672   0.03923   0.04453   3.17595
    D1        0.84516   0.00050  -0.00251  -0.01743  -0.01995   0.82521
    D2        2.99241   0.00047  -0.00220  -0.01605  -0.01826   2.97415
    D3       -1.23605   0.00052  -0.00182  -0.01499  -0.01682  -1.25287
    D4        2.92789  -0.00048  -0.00871  -0.01939  -0.02809   2.89979
    D5       -1.20805  -0.00050  -0.00840  -0.01801  -0.02640  -1.23444
    D6        0.84667  -0.00045  -0.00802  -0.01695  -0.02496   0.82171
    D7       -1.23534  -0.00001  -0.00477  -0.01703  -0.02179  -1.25713
    D8        0.91191  -0.00004  -0.00446  -0.01565  -0.02010   0.89181
    D9        2.96663   0.00001  -0.00408  -0.01459  -0.01866   2.94797
   D10        1.64093   0.00002   0.00561  -0.02375  -0.01813   1.62280
   D11       -1.50361  -0.00004   0.00512  -0.02042  -0.01530  -1.51890
   D12       -0.48238  -0.00016   0.00770  -0.01978  -0.01209  -0.49447
   D13        2.65627  -0.00021   0.00722  -0.01645  -0.00925   2.64702
   D14       -2.55121   0.00007   0.00842  -0.02358  -0.01515  -2.56636
   D15        0.58744   0.00002   0.00794  -0.02026  -0.01232   0.57512
   D16        0.58932  -0.00005   0.01669  -0.02340  -0.00620   0.58313
   D17        2.61719   0.00004   0.02090  -0.01933   0.00164   2.61883
   D18       -1.57732  -0.00082   0.02515  -0.02798  -0.00341  -1.58073
   D19        2.72697   0.00020   0.01586  -0.02966  -0.01329   2.71368
   D20       -1.52835   0.00029   0.02008  -0.02558  -0.00545  -1.53380
   D21        0.56033  -0.00057   0.02432  -0.03423  -0.01050   0.54983
   D22       -1.51576  -0.00008   0.01341  -0.02601  -0.01208  -1.52785
   D23        0.51210   0.00001   0.01762  -0.02194  -0.00425   0.50785
   D24        2.60078  -0.00085   0.02186  -0.03059  -0.00930   2.59148
   D25       -1.11986  -0.00014  -0.00246   0.00195  -0.00051  -1.12037
   D26        3.08223  -0.00012  -0.00237   0.00230  -0.00007   3.08216
   D27        1.00483  -0.00010  -0.00219   0.00218   0.00000   1.00482
   D28        3.01461   0.00004  -0.00179   0.00275   0.00096   3.01557
   D29        0.93351   0.00006  -0.00170   0.00310   0.00140   0.93491
   D30       -1.14389   0.00009  -0.00152   0.00299   0.00147  -1.14242
   D31        0.94284  -0.00002  -0.00186  -0.00002  -0.00187   0.94097
   D32       -1.13826   0.00000  -0.00177   0.00033  -0.00143  -1.13969
   D33        3.06753   0.00003  -0.00159   0.00022  -0.00136   3.06617
   D34        1.00856  -0.00010  -0.00478  -0.01517  -0.01995   0.98861
   D35       -1.11458  -0.00006  -0.00367  -0.01043  -0.01410  -1.12868
   D36        3.09061  -0.00006  -0.00368  -0.01107  -0.01476   3.07585
   D37       -3.09648   0.00009  -0.00436  -0.01360  -0.01796  -3.11445
   D38        1.06356   0.00014  -0.00325  -0.00887  -0.01212   1.05144
   D39       -1.01444   0.00014  -0.00326  -0.00951  -0.01277  -1.02721
   D40       -1.02552  -0.00007  -0.00540  -0.01373  -0.01912  -1.04464
   D41        3.13453  -0.00002  -0.00428  -0.00900  -0.01328   3.12125
   D42        1.05653  -0.00003  -0.00430  -0.00964  -0.01393   1.04260
   D43        3.11163  -0.00003   0.00033  -0.00172  -0.00140   3.11023
   D44       -0.03292  -0.00008  -0.00017   0.00161   0.00144  -0.03147
   D45        1.56026   0.00077   0.08547   0.08880   0.17562   1.73588
   D46       -0.60549  -0.00013   0.08909   0.08354   0.17181  -0.43368
   D47       -2.60248   0.00004   0.08319   0.08070   0.16479  -2.43769
   D48       -1.69542   0.00000  -0.04219   0.26053   0.21736  -1.47806
   D49        2.47655  -0.00083  -0.05234   0.25859   0.20481   2.68137
   D50        0.42127   0.00114  -0.03997   0.22608   0.18420   0.60547
   D51        2.34032   0.00038  -0.02560   0.25938   0.23546   2.57578
   D52        0.22910  -0.00045  -0.03575   0.25744   0.22292   0.45202
   D53       -1.82618   0.00152  -0.02338   0.22492   0.20230  -1.62388
   D54        0.35962  -0.00001  -0.03978   0.24340   0.20371   0.56333
   D55       -1.75159  -0.00083  -0.04993   0.24146   0.19116  -1.56043
   D56        2.47631   0.00114  -0.03756   0.20894   0.17055   2.64686
   D57        2.97011  -0.00044  -0.12610   0.16855   0.04252   3.01263
   D58        0.83635  -0.00020  -0.12551   0.15965   0.03465   0.87101
   D59       -1.14968   0.00015  -0.12238   0.13711   0.01594  -1.13375
   D60       -0.94458  -0.00005  -0.00315   0.00389   0.00075  -0.94382
   D61       -3.00805  -0.00009  -0.00351   0.00310  -0.00041  -3.00846
   D62        1.12153  -0.00018  -0.00398   0.01009   0.00612   1.12765
   D63       -3.08388   0.00016  -0.00245   0.00802   0.00557  -3.07831
   D64        1.13583   0.00013  -0.00280   0.00722   0.00441   1.14024
   D65       -1.01778   0.00004  -0.00327   0.01422   0.01094  -1.00683
   D66        1.13139   0.00008  -0.00253   0.00593   0.00340   1.13479
   D67       -0.93209   0.00004  -0.00289   0.00513   0.00224  -0.92985
   D68       -3.08569  -0.00005  -0.00335   0.01213   0.00877  -3.07692
   D69       -3.11269   0.00002   0.00179   0.02217   0.02396  -3.08873
   D70        1.05217  -0.00003   0.00164   0.02359   0.02524   1.07741
   D71       -1.04688  -0.00005   0.00090   0.02347   0.02438  -1.02250
   D72       -1.05814   0.00041   0.00208   0.02493   0.02701  -1.03113
   D73        3.10671   0.00036   0.00193   0.02636   0.02829   3.13501
   D74        1.00767   0.00033   0.00119   0.02624   0.02743   1.03510
   D75        1.09573  -0.00030   0.00218   0.02177   0.02394   1.11967
   D76       -1.02259  -0.00035   0.00204   0.02319   0.02522  -0.99738
   D77       -3.12164  -0.00037   0.00129   0.02307   0.02436  -3.09729
   D78        1.39967   0.00184   0.00377   0.05917   0.06299   1.46265
   D79       -0.75351  -0.00201   0.00106   0.05207   0.05309  -0.70042
   D80       -2.79377  -0.00013   0.00165   0.05204   0.05369  -2.74008
   D81       -0.66887   0.00183   0.00375   0.05635   0.06013  -0.60874
   D82       -2.82204  -0.00202   0.00103   0.04924   0.05023  -2.77181
   D83        1.42088  -0.00014   0.00162   0.04921   0.05084   1.47172
   D84       -2.79791   0.00195   0.00427   0.05455   0.05884  -2.73907
   D85        1.33210  -0.00190   0.00155   0.04744   0.04894   1.38104
   D86       -0.70816  -0.00001   0.00214   0.04741   0.04955  -0.65862
   D87       -3.11125   0.00014   0.00317   0.00893   0.01210  -3.09915
   D88       -0.00087   0.00022   0.00132   0.01232   0.01365   0.01277
   D89       -2.56852  -0.00113  -0.00759  -0.23228  -0.23968  -2.80820
   D90       -0.49663   0.00076  -0.00975  -0.19573  -0.20553  -0.70216
   D91        1.54758  -0.00121  -0.01169  -0.19383  -0.20568   1.34190
   D92       -0.33557  -0.00231  -0.00648  -0.22005  -0.22635  -0.56192
   D93        1.73632  -0.00043  -0.00864  -0.18350  -0.19221   1.54411
   D94       -2.50266  -0.00239  -0.01058  -0.18161  -0.19235  -2.69501
   D95        1.61169  -0.00034  -0.00661  -0.22438  -0.23076   1.38093
   D96       -2.59960   0.00155  -0.00877  -0.18783  -0.19662  -2.79622
   D97       -0.55539  -0.00042  -0.01070  -0.18594  -0.19677  -0.75216
   D98       -0.72444  -0.00021   0.00968   0.14036   0.15002  -0.57442
   D99        2.44835  -0.00021   0.01157   0.13672   0.14827   2.59662
   D100      -2.95822   0.00088   0.00953   0.12184   0.13139  -2.82683
   D101       0.21456   0.00088   0.01143   0.11820   0.12964   0.34421
   D102       1.35101  -0.00084   0.01000   0.13347   0.14348   1.49448
   D103      -1.75940  -0.00084   0.01190   0.12983   0.14173  -1.61766
         Item               Value     Threshold  Converged?
 Maximum Force            0.011268     0.000450     NO 
 RMS     Force            0.001344     0.000300     NO 
 Maximum Displacement     1.114628     0.001800     NO 
 RMS     Displacement     0.294546     0.001200     NO 
 Predicted change in Energy=-1.426078D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 11:32:45 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.704017   -0.613970   -0.671456
      2          6           0       -3.751541   -0.317532    0.425880
      3          6           0       -4.510142    0.983661    0.189672
      4          1           0       -3.865651    1.854571    0.233349
      5          1           0       -5.265704    1.098123    0.959377
      6          1           0       -5.012471    0.981308   -0.773507
      7          6           0       -4.733739   -1.481387    0.529993
      8          1           0       -4.252527   -2.434640    0.725613
      9          1           0       -5.308553   -1.579612   -0.387091
     10          1           0       -5.427136   -1.301637    1.344453
     11          6           0       -1.849780    0.594466   -0.979595
     12          8           0       -0.789363    0.797719   -0.434556
     13          7           0       -1.781732   -1.683665   -0.240249
     14          1           0       -2.260761   -2.351821    0.342209
     15          1           0       -1.457494   -2.197572   -1.046713
     16         29           0       -0.133957   -0.979648    0.718643
     17          1           0        4.468961   -0.659013    0.474633
     18          1           0        3.840504    0.473355    2.573693
     19          1           0        3.694123    2.010803    1.724918
     20          6           0        4.196316    1.046252    1.724884
     21          6           0        4.003815    0.321040    0.396030
     22          1           0        4.287067    2.112393   -0.778659
     23          6           0        4.698238    1.107545   -0.714613
     24          1           0        4.600671    0.635906   -1.682924
     25          8           0        3.086655   -1.188748   -1.839916
     26          6           0        2.504905    0.118390    0.077282
     27          1           0        5.254266    1.227185    1.880853
     28          7           0        1.632754   -0.132557    1.237712
     29          6           0        2.201322   -0.989262   -0.912143
     30          8           0        1.170415   -1.628792   -0.852779
     31          1           0        2.792881   -1.880315   -2.439342
     32          1           0        5.755788    1.197119   -0.488899
     33         17           0       -0.848504   -1.367100    2.852963
     34          1           0       -3.207460   -0.232197    1.363540
     35          1           0       -3.218041   -0.899836   -1.583129
     36          8           0       -2.354670    1.392621   -1.879360
     37          1           0       -1.782117    2.152973   -2.011105
     38          1           0        2.136915    1.026527   -0.395750
     39          1           0        2.080546   -0.747538    1.902649
     40          1           0        1.459099    0.731155    1.727164
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545745   0.000000
     3  C    2.560480   1.524590   0.000000
     4  H    2.874328   2.183603   1.084325   0.000000
     5  H    3.486132   2.140418   1.084629   1.749137   0.000000
     6  H    2.807897   2.171511   1.086303   1.758279   1.755182
     7  C    2.513098   1.526470   2.498454   3.459796   2.668563
     8  H    2.768488   2.196127   3.469637   4.334666   3.682606
     9  H    2.792300   2.162882   2.745995   3.776311   2.997512
    10  H    3.457188   2.149385   2.719740   3.692484   2.435814
    11  C    1.511618   2.534521   2.931926   2.668864   3.960028
    12  O    2.390583   3.280035   3.777358   3.320630   4.697970
    13  N    1.476752   2.488010   3.839750   4.133537   4.616872
    14  H    2.060126   2.523441   4.025969   4.503471   4.616567
    15  H    2.049984   3.311455   4.579035   4.884429   5.421113
    16  Cu   2.944708   3.689312   4.825494   4.711035   5.541652
    17  H    7.264101   8.227736   9.132572   8.708736   9.903848
    18  H    7.385393   7.929549   8.699268   8.171279   9.269271
    19  H    7.319032   7.908637   8.409635   7.707098   9.038669
    20  C    7.490886   8.167970   8.840996   8.238530   9.493077
    21  C    6.856295   7.781659   8.542197   8.019145   9.319077
    22  H    7.504652   8.483788   8.922029   8.219334   9.762425
    23  C    7.599925   8.644670   9.253504   8.648519  10.103587
    24  H    7.479554   8.666922   9.307764   8.765607  10.224518
    25  O    5.935280   7.256292   8.157813   7.867323   9.100973
    26  C    5.313175   6.281294   7.069103   6.604746   7.881645
    27  H    8.557944   9.252440   9.912773   9.288744  10.561039
    28  N    4.762800   5.448295   6.330838   5.932106   7.012900
    29  C    4.925559   6.138249   7.081679   6.797625   7.975979
    30  O    4.009236   5.251669   6.338798   6.218960   7.221053
    31  H    5.911424   7.313087   8.273344   8.088801   9.239219
    32  H    8.653420   9.670589  10.290547   9.670883  11.116681
    33  Cl   4.053599   3.926824   5.101646   5.132711   5.401356
    34  H    2.130825   1.087433   2.133836   2.462752   2.483841
    35  H    1.084937   2.158661   2.891351   3.362403   3.827414
    36  O    2.368013   3.192179   3.015660   2.638182   4.076675
    37  H    3.209444   3.990103   3.694975   3.076969   4.698070
    38  H    5.118776   6.095530   6.672925   6.091980   7.525973
    39  H    5.434695   6.031500   7.026274   6.701851   7.633061
    40  H    4.989417   5.472098   6.169237   5.643272   6.778432
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.800298   0.000000
     8  H    3.807043   1.085599   0.000000
     9  H    2.606779   1.086785   1.756239   0.000000
    10  H    3.141583   1.084645   1.745384   1.757719   0.000000
    11  C    3.192920   3.860731   4.225685   4.128049   4.668392
    12  O    4.240664   4.656477   4.877258   5.106568   5.392690
    13  N    4.221862   3.057537   2.757115   3.531410   3.993268
    14  H    4.463908   2.628410   2.030022   3.227572   3.483290
    15  H    4.776796   3.705766   3.318064   3.955709   4.720003
    16  Cu   5.465506   4.630910   4.368028   5.325322   5.339762
    17  H    9.702889   9.239537   8.903943   9.858492   9.955013
    18  H    9.478235   9.028587   8.795965   9.832913   9.515818
    19  H    9.116291   9.200657   9.160230   9.919669   9.711559
    20  C    9.541904   9.357489   9.192285  10.084549   9.913028
    21  C    9.115766   8.922530   8.710315   9.536559   9.616414
    22  H    9.368073   9.798100   9.790966  10.288837  10.513275
    23  C    9.711708   9.859706   9.733320  10.366482  10.609764
    24  H    9.662238   9.824009   9.675145  10.236231  10.652511
    25  O    8.452349   8.176837   7.873867   8.528950   9.090521
    26  C    7.614421   7.427126   7.252667   8.009306   8.157173
    27  H   10.607166  10.436543  10.252934  11.162206  10.989769
    28  N    7.031694   6.546178   6.340219   7.274318   7.156828
    29  C    7.479384   7.100494   6.813482   7.551319   7.961355
    30  O    6.711706   6.065709   5.705175   6.495869   6.961504
    31  H    8.478644   8.100994   7.743513   8.362738   9.067560
    32  H   10.774181  10.873947  10.715927  11.407903  11.604428
    33  Cl   6.000411   4.528168   4.153629   5.516806   4.821178
    34  H    3.049202   2.141215   2.519895   3.048742   2.463946
    35  H    2.722897   2.664737   2.959066   2.502567   3.689482
    36  O    2.907919   4.441269   5.003566   4.448198   5.205002
    37  H    3.652347   5.327084   5.885469   5.385663   6.039889
    38  H    7.159502   7.372416   7.352694   7.888411   8.103303
    39  H    7.775707   6.989793   6.658795   7.780363   7.548768
    40  H    6.942417   6.684295   6.606666   7.457268   7.190198
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209489   0.000000
    13  N    2.396068   2.679518   0.000000
    14  H    3.255254   3.562018   1.007551   0.000000
    15  H    2.820261   3.129362   1.009760   1.611873   0.000000
    16  Cu   2.881995   2.217759   2.032308   2.558878   2.520233
    17  H    6.603974   5.531606   6.374334   6.940626   6.309083
    18  H    6.709684   5.530863   6.646845   7.084249   6.950539
    19  H    6.328922   5.122162   6.891731   7.510327   7.206352
    20  C    6.638794   5.438929   6.859392   7.426475   7.083058
    21  C    6.019276   4.887909   6.155993   6.811167   6.184725
    22  H    6.324979   5.255180   7.178458   8.003724   7.186629
    23  C    6.573431   5.503470   7.071484   7.842943   6.994793
    24  H    6.488814   5.535077   6.942391   7.752866   6.718239
    25  O    5.318683   4.576527   5.148307   5.891457   4.721884
    26  C    4.506319   3.402303   4.660846   5.374356   4.725214
    27  H    7.684397   6.486217   7.904264   8.464771   8.083770
    28  N    4.192022   3.086834   4.031008   4.570177   4.362628
    29  C    4.350192   3.516474   4.098580   4.831165   3.855523
    30  O    3.752404   3.146998   3.015523   3.704556   2.695743
    31  H    5.459826   4.901377   5.079544   5.787801   4.483944
    32  H    7.645171   6.557551   8.073101   8.806292   7.991654
    33  Cl   4.420271   3.936715   3.246396   3.044344   4.033364
    34  H    2.831421   3.184504   2.590675   2.536170   3.568529
    35  H    2.114080   3.177954   2.116766   2.594527   2.251974
    36  O    1.304433   2.211686   3.532489   4.354886   3.793114
    37  H    1.870170   2.303862   4.225603   5.104934   4.467961
    38  H    4.052318   2.935466   4.767087   5.594405   4.872201
    39  H    5.055271   4.010826   4.515035   4.884224   4.828982
    40  H    4.277138   3.119783   4.495004   5.025953   4.977787
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.620520   0.000000
    18  H    4.620473   2.466429   0.000000
    19  H    4.960804   3.048197   1.762269   0.000000
    20  C    4.885494   2.131993   1.084107   1.087454   0.000000
    21  C    4.349371   1.087677   2.189083   2.171900   1.526054
    22  H    5.598936   3.047051   3.758208   2.574840   2.722613
    23  C    5.455337   2.141869   3.457002   2.788446   2.491352
    24  H    5.549256   2.519765   4.327016   3.784912   3.456161
    25  O    4.118530   2.747458   4.776068   4.828476   4.351365
    26  C    2.929270   2.149363   2.853401   2.776719   2.537005
    27  H    5.937490   2.480303   1.745568   1.752832   1.084584
    28  N    2.026885   2.983876   2.650686   3.013403   2.863350
    29  C    2.848347   2.678506   4.120342   4.264145   3.882941
    30  O    2.142928   3.685498   4.825879   5.124477   4.791271
    31  H    4.398914   3.576601   5.636293   5.770103   5.279697
    32  H    6.394183   2.455514   3.683968   3.132656   2.712113
    33  Cl   2.283861   5.867987   5.045004   5.772189   5.705001
    34  H    3.228157   7.739494   7.185825   7.265912   7.522027
    35  H    3.849169   7.961305   8.305895   8.197134   8.348826
    36  O    4.160390   7.504161   7.684720   7.068300   7.485050
    37  H    4.470041   7.291236   7.446835   6.630783   7.136113
    38  H    3.228540   3.006169   3.467825   2.809079   2.956114
    39  H    2.521859   2.784168   2.244623   3.200572   2.779526
    40  H    2.545936   3.544104   2.540504   2.575429   2.755294
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160804   0.000000
    23  C    1.527856   1.087604   0.000000
    24  H    2.185734   1.759561   1.081475   0.000000
    25  O    2.849579   3.669439   3.022659   2.376185   0.000000
    26  C    1.545769   2.807986   2.533029   2.785388   2.392214
    27  H    2.142295   2.965143   2.657053   3.671145   4.937550
    28  N    2.556581   4.018822   3.840132   4.234286   3.563869
    29  C    2.584026   3.740109   3.266528   2.998692   1.297834
    30  O    3.659170   4.869854   4.466784   4.193406   2.200012
    31  H    3.788359   4.575170   3.941114   3.189301   0.961187
    32  H    2.149425   1.754659   1.085073   1.753554   3.826471
    33  Cl   5.694852   7.188160   7.043991   7.367484   6.127022
    34  H    7.296892   8.139659   8.283338   8.426236   7.126921
    35  H    7.587017   8.126952   8.212878   7.968734   6.316534
    36  O    6.837838   6.770693   7.154119   6.999141   6.022710
    37  H    6.528958   6.193187   6.690949   6.568803   5.907735
    38  H    2.147078   2.439032   2.582365   2.807044   2.809815
    39  H    2.666594   4.498595   4.140496   4.595790   3.900477
    40  H    2.900981   4.022981   4.073815   4.637591   4.365665
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.470056   0.000000
    28  N    1.473166   3.921464   0.000000
    29  C    1.515921   4.694032   2.383084   0.000000
    30  O    2.387157   5.683941   2.612016   1.214616   0.000000
    31  H    3.226631   5.863366   4.233353   1.864472   2.283165
    32  H    3.471666   2.422428   4.663543   4.194476   5.398503
    33  Cl   4.599613   6.702173   3.207768   4.860064   4.228125
    34  H    5.865874   8.602222   4.842874   5.916655   5.101798
    35  H    6.045317   9.396988   5.663575   5.461476   4.508142
    36  O    5.391436   8.488963   5.286006   5.231247   4.754896
    37  H    5.184538   8.094140   5.238301   5.191256   4.935678
    38  H    1.088066   3.865367   2.065394   2.081878   2.862467
    39  H    2.064432   3.737981   1.010377   2.827732   3.032710
    40  H    2.047267   3.830530   1.007828   3.236769   3.508389
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.696132   0.000000
    33  Cl   6.444499   7.833259   0.000000
    34  H    7.292619   9.263600   3.011820   0.000000
    35  H    6.150254   9.280311   5.050936   3.021375   0.000000
    36  O    6.125600   8.231108   5.681504   3.726082   2.467493
    37  H    6.114033   7.749244   6.076324   4.371369   3.400689
    38  H    3.613349   3.624089   5.019593   5.765573   5.813459
    39  H    4.543511   4.796728   3.141065   5.340339   6.344200
    40  H    5.094951   4.856912   3.315891   4.778812   5.957669
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960889   0.000000
    38  H    4.744414   4.386007   0.000000
    39  H    6.209269   6.216961   2.903984   0.000000
    40  H    5.290501   5.147981   2.247987   1.613544   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.71D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.633642    0.864489   -0.417281
      2          6           0       -3.677961    0.023909    0.352233
      3          6           0       -4.328412    0.787314    1.500493
      4          1           0       -3.619499    1.055460    2.275929
      5          1           0       -5.088894    0.162210    1.955831
      6          1           0       -4.809010    1.696676    1.151007
      7          6           0       -4.749283   -0.477752   -0.612502
      8          1           0       -4.347538   -1.054061   -1.440146
      9          1           0       -5.310526    0.355381   -1.027228
     10          1           0       -5.443690   -1.121569   -0.083585
     11          6           0       -1.682118    1.577468    0.516128
     12          8           0       -0.620868    1.103161    0.850262
     13          7           0       -1.806223    0.004184   -1.286792
     14          1           0       -2.347703   -0.768449   -1.640338
     15          1           0       -1.505822    0.528431   -2.095828
     16         29           0       -0.129462   -0.684030   -0.367491
     17          1           0        4.488580   -0.563578   -0.459004
     18          1           0        3.905584   -2.019019    1.444959
     19          1           0        3.896575   -0.630735    2.530398
     20          6           0        4.322481   -1.032674    1.614098
     21          6           0        4.102458   -0.085149    0.438247
     22          1           0        4.548220    1.680535    1.601316
     23          6           0        4.878928    1.208481    0.678993
     24          1           0        4.765567    1.919002   -0.128409
     25          8           0        3.118487    1.425544   -1.768495
     26          6           0        2.599408    0.203234    0.221280
     27          1           0        5.387742   -1.157979    1.774850
     28          7           0        1.686193   -0.917998    0.502519
     29          6           0        2.231904    0.694846   -1.164820
     30          8           0        1.153562    0.441658   -1.663183
     31          1           0        2.784753    1.720829   -2.620145
     32          1           0        5.935248    0.983386    0.783413
     33         17           0       -0.916668   -2.761578    0.161774
     34          1           0       -3.148783   -0.831644    0.765164
     35          1           0       -3.148931    1.616288   -1.005807
     36          8           0       -2.104636    2.741531    0.925980
     37          1           0       -1.472292    3.131283    1.535523
     38          1           0        2.312872    1.011248    0.891281
     39          1           0        2.070925   -1.791796    0.171881
     40          1           0        1.569648   -1.021658    1.498205
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5550822      0.1909636      0.1708250
 Leave Link  202 at Sat Jul 24 11:32:46 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.0694196081 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2750
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.67D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     199
 GePol: Fraction of low-weight points (<1% of avg)   =       7.24%
 GePol: Cavity surface area                          =    367.652 Ang**2
 GePol: Cavity volume                                =    400.403 Ang**3
 Leave Link  301 at Sat Jul 24 11:32:46 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.64D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   603   603   603   603   603 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 11:32:47 2021, MaxMem=  4294967296 cpu:        23.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 11:32:47 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996752    0.079361   -0.004290    0.012984 Ang=   9.24 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75406607441    
 Leave Link  401 at Sat Jul 24 11:32:53 2021, MaxMem=  4294967296 cpu:        85.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22687500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2736.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.21D-15 for   2748   1991.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for   2736.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.98D-12 for   2748   1991.
 E= -2904.93301651826    
 DIIS: error= 6.78D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.93301651826     IErMin= 1 ErrMin= 6.78D-03
 ErrMax= 6.78D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-01 BMatP= 4.86D-01
 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.473 Goal=   None    Shift=    0.000
 GapD=    0.473 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.35D-03 MaxDP=1.02D+00              OVMax= 5.89D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.01D-03    CP:  1.06D+00
 E= -2905.09871339193     Delta-E=       -0.165696873662 Rises=F Damp=F
 DIIS: error= 1.24D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09871339193     IErMin= 2 ErrMin= 1.24D-03
 ErrMax= 1.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-02 BMatP= 4.86D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02
 Coeff-Com: -0.893D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.882D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.25D-04 MaxDP=8.40D-02 DE=-1.66D-01 OVMax= 1.59D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.98D-04    CP:  1.06D+00  1.03D+00
 E= -2905.10329594993     Delta-E=       -0.004582558005 Rises=F Damp=F
 DIIS: error= 1.18D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10329594993     IErMin= 3 ErrMin= 1.18D-03
 ErrMax= 1.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-03 BMatP= 1.24D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02
 Coeff-Com: -0.560D-01 0.501D+00 0.555D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.553D-01 0.495D+00 0.560D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.59D-04 MaxDP=7.71D-02 DE=-4.58D-03 OVMax= 7.89D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.37D-04    CP:  1.07D+00  1.04D+00  9.34D-01
 E= -2905.10452024852     Delta-E=       -0.001224298590 Rises=F Damp=F
 DIIS: error= 4.70D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10452024852     IErMin= 4 ErrMin= 4.70D-04
 ErrMax= 4.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-04 BMatP= 6.84D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.70D-03
 Coeff-Com: -0.397D-02-0.178D-01 0.207D+00 0.814D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.395D-02-0.177D-01 0.206D+00 0.815D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.21D-05 MaxDP=1.75D-02 DE=-1.22D-03 OVMax= 4.57D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.98D-05    CP:  1.07D+00  1.04D+00  9.77D-01  1.02D+00
 E= -2905.10469831556     Delta-E=       -0.000178067041 Rises=F Damp=F
 DIIS: error= 3.10D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10469831556     IErMin= 5 ErrMin= 3.10D-04
 ErrMax= 3.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 6.40D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03
 Coeff-Com:  0.226D-02-0.468D-01 0.554D-01 0.388D+00 0.601D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.225D-02-0.467D-01 0.553D-01 0.387D+00 0.602D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.93D-05 MaxDP=2.07D-02 DE=-1.78D-04 OVMax= 2.98D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.78D-05    CP:  1.07D+00  1.04D+00  9.95D-01  1.01D+00  8.58D-01
 E= -2905.10475363293     Delta-E=       -0.000055317366 Rises=F Damp=F
 DIIS: error= 2.87D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10475363293     IErMin= 6 ErrMin= 2.87D-04
 ErrMax= 2.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 1.20D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
 Coeff-Com:  0.802D-03-0.283D-02-0.248D-01-0.800D-01 0.678D-01 0.104D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.799D-03-0.282D-02-0.247D-01-0.798D-01 0.676D-01 0.104D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.11D-05 MaxDP=3.06D-03 DE=-5.53D-05 OVMax= 4.68D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  1.07D+00  1.04D+00  1.00D+00  1.05D+00  9.55D-01
                    CP:  1.26D+00
 E= -2905.10480831716     Delta-E=       -0.000054684232 Rises=F Damp=F
 DIIS: error= 2.59D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10480831716     IErMin= 7 ErrMin= 2.59D-04
 ErrMax= 2.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 3.29D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03
 Coeff-Com: -0.109D-02 0.261D-01-0.357D-01-0.230D+00-0.321D+00 0.191D+00
 Coeff-Com:  0.137D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.109D-02 0.260D-01-0.356D-01-0.229D+00-0.320D+00 0.190D+00
 Coeff:      0.137D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.38D-05 MaxDP=4.02D-03 DE=-5.47D-05 OVMax= 7.62D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  1.07D+00  1.04D+00  9.99D-01  1.07D+00  1.07D+00
                    CP:  1.69D+00  1.80D+00
 E= -2905.10488144278     Delta-E=       -0.000073125616 Rises=F Damp=F
 DIIS: error= 2.10D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10488144278     IErMin= 8 ErrMin= 2.10D-04
 ErrMax= 2.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 2.45D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
 Coeff-Com: -0.137D-02 0.151D-01 0.964D-02-0.130D-01-0.194D+00-0.959D+00
 Coeff-Com:  0.518D+00 0.162D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.137D-02 0.151D-01 0.962D-02-0.130D-01-0.193D+00-0.957D+00
 Coeff:      0.517D+00 0.162D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.50D-05 MaxDP=3.70D-03 DE=-7.31D-05 OVMax= 1.25D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  1.07D+00  1.03D+00  9.98D-01  1.10D+00  1.18D+00
                    CP:  2.05D+00  3.00D+00  2.02D+00
 E= -2905.10496606102     Delta-E=       -0.000084618239 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10496606102     IErMin= 9 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.66D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com: -0.323D-03-0.643D-02 0.328D-01 0.151D+00 0.609D-01-0.895D+00
 Coeff-Com: -0.590D+00 0.134D+01 0.910D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.323D-03-0.643D-02 0.328D-01 0.151D+00 0.608D-01-0.894D+00
 Coeff:     -0.589D+00 0.134D+01 0.910D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.91D-05 MaxDP=4.30D-03 DE=-8.46D-05 OVMax= 1.07D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.61D-05    CP:  1.07D+00  1.04D+00  1.00D+00  1.11D+00  1.24D+00
                    CP:  2.17D+00  3.00D+00  2.90D+00  2.14D+00
 E= -2905.10500583655     Delta-E=       -0.000039775534 Rises=F Damp=F
 DIIS: error= 6.22D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10500583655     IErMin=10 ErrMin= 6.22D-05
 ErrMax= 6.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 1.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-03-0.119D-01 0.149D-01 0.976D-01 0.133D+00-0.307D-01
 Coeff-Com: -0.602D+00-0.464D-01 0.512D+00 0.933D+00
 Coeff:      0.518D-03-0.119D-01 0.149D-01 0.976D-01 0.133D+00-0.307D-01
 Coeff:     -0.602D+00-0.464D-01 0.512D+00 0.933D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=2.03D-03 DE=-3.98D-05 OVMax= 5.88D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.74D-06    CP:  1.07D+00  1.04D+00  1.00D+00  1.10D+00  1.25D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  2.84D+00  1.40D+00
 E= -2905.10501466383     Delta-E=       -0.000008827277 Rises=F Damp=F
 DIIS: error= 2.26D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10501466383     IErMin=11 ErrMin= 2.26D-05
 ErrMax= 2.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 3.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03-0.782D-03-0.240D-02-0.770D-02 0.636D-02 0.133D+00
 Coeff-Com: -0.397D-02-0.201D+00-0.902D-01 0.179D+00 0.988D+00
 Coeff:      0.112D-03-0.782D-03-0.240D-02-0.770D-02 0.636D-02 0.133D+00
 Coeff:     -0.397D-02-0.201D+00-0.902D-01 0.179D+00 0.988D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.52D-06 MaxDP=5.95D-04 DE=-8.83D-06 OVMax= 1.17D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.25D-06    CP:  1.07D+00  1.04D+00  1.00D+00  1.10D+00  1.25D+00
                    CP:  2.24D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.21D+00
 E= -2905.10501541339     Delta-E=       -0.000000749564 Rises=F Damp=F
 DIIS: error= 1.49D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10501541339     IErMin=12 ErrMin= 1.49D-05
 ErrMax= 1.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 4.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.925D-04 0.236D-02-0.343D-02-0.206D-01-0.262D-01 0.265D-01
 Coeff-Com:  0.105D+00 0.488D-02-0.166D+00-0.124D+00 0.311D+00 0.890D+00
 Coeff:     -0.925D-04 0.236D-02-0.343D-02-0.206D-01-0.262D-01 0.265D-01
 Coeff:      0.105D+00 0.488D-02-0.166D+00-0.124D+00 0.311D+00 0.890D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.84D-06 MaxDP=6.78D-04 DE=-7.50D-07 OVMax= 4.22D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  1.07D+00  1.04D+00  1.00D+00  1.10D+00  1.25D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.28D+00  1.40D+00
 E= -2905.10501563164     Delta-E=       -0.000000218250 Rises=F Damp=F
 DIIS: error= 1.43D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10501563164     IErMin=13 ErrMin= 1.43D-05
 ErrMax= 1.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-08 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04 0.188D-03 0.902D-04 0.606D-03-0.785D-03-0.174D-01
 Coeff-Com: -0.256D-02 0.357D-01-0.765D-02-0.167D-01-0.842D-01 0.108D+00
 Coeff-Com:  0.985D+00
 Coeff:     -0.193D-04 0.188D-03 0.902D-04 0.606D-03-0.785D-03-0.174D-01
 Coeff:     -0.256D-02 0.357D-01-0.765D-02-0.167D-01-0.842D-01 0.108D+00
 Coeff:      0.985D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.36D-07 MaxDP=1.30D-04 DE=-2.18D-07 OVMax= 1.96D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.49D-07    CP:  1.07D+00  1.04D+00  1.00D+00  1.10D+00  1.25D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.30D+00  1.50D+00  1.06D+00
 E= -2905.10501573499     Delta-E=       -0.000000103355 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10501573499     IErMin=14 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-08 BMatP= 6.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-04-0.992D-03 0.132D-02 0.840D-02 0.113D-01-0.894D-02
 Coeff-Com: -0.385D-01-0.110D-01 0.765D-01 0.438D-01-0.152D+00-0.469D+00
 Coeff-Com:  0.854D-01 0.145D+01
 Coeff:      0.401D-04-0.992D-03 0.132D-02 0.840D-02 0.113D-01-0.894D-02
 Coeff:     -0.385D-01-0.110D-01 0.765D-01 0.438D-01-0.152D+00-0.469D+00
 Coeff:      0.854D-01 0.145D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.85D-07 MaxDP=1.15D-04 DE=-1.03D-07 OVMax= 3.35D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.49D-07    CP:  1.07D+00  1.04D+00  1.00D+00  1.10D+00  1.26D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.32D+00  1.57D+00  1.17D+00  1.97D+00
 E= -2905.10501587863     Delta-E=       -0.000000143632 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10501587863     IErMin=15 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 4.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-04-0.135D-03-0.570D-04-0.903D-03-0.121D-03 0.179D-01
 Coeff-Com:  0.872D-02-0.389D-01 0.131D-01 0.119D-01 0.318D-01-0.223D+00
 Coeff-Com: -0.913D+00 0.430D+00 0.166D+01
 Coeff:      0.168D-04-0.135D-03-0.570D-04-0.903D-03-0.121D-03 0.179D-01
 Coeff:      0.872D-02-0.389D-01 0.131D-01 0.119D-01 0.318D-01-0.223D+00
 Coeff:     -0.913D+00 0.430D+00 0.166D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=2.24D-04 DE=-1.44D-07 OVMax= 5.32D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.31D-07    CP:  1.07D+00  1.04D+00  1.00D+00  1.10D+00  1.26D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.30D+00  1.73D+00  1.66D+00  3.00D+00  2.06D+00
 E= -2905.10501603497     Delta-E=       -0.000000156345 Rises=F Damp=F
 DIIS: error= 6.20D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10501603497     IErMin=16 ErrMin= 6.20D-06
 ErrMax= 6.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 3.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-04 0.599D-03-0.976D-03-0.649D-02-0.785D-02 0.191D-01
 Coeff-Com:  0.310D-01-0.195D-01-0.470D-01-0.169D-01 0.142D+00 0.201D+00
 Coeff-Com: -0.641D+00-0.804D+00 0.104D+01 0.111D+01
 Coeff:     -0.170D-04 0.599D-03-0.976D-03-0.649D-02-0.785D-02 0.191D-01
 Coeff:      0.310D-01-0.195D-01-0.470D-01-0.169D-01 0.142D+00 0.201D+00
 Coeff:     -0.641D+00-0.804D+00 0.104D+01 0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.40D-04 DE=-1.56D-07 OVMax= 4.58D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.35D-07    CP:  1.07D+00  1.04D+00  1.00D+00  1.10D+00  1.26D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.31D+00  1.77D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00
 E= -2905.10501610418     Delta-E=       -0.000000069204 Rises=F Damp=F
 DIIS: error= 2.27D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10501610418     IErMin=17 ErrMin= 2.27D-06
 ErrMax= 2.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 1.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.727D-05 0.219D-03-0.375D-03-0.200D-02-0.217D-02 0.211D-02
 Coeff-Com:  0.824D-02-0.157D-02-0.156D-01-0.116D-01 0.694D-01 0.165D+00
 Coeff-Com:  0.271D-01-0.516D+00-0.114D+00 0.469D+00 0.922D+00
 Coeff:     -0.727D-05 0.219D-03-0.375D-03-0.200D-02-0.217D-02 0.211D-02
 Coeff:      0.824D-02-0.157D-02-0.156D-01-0.116D-01 0.694D-01 0.165D+00
 Coeff:      0.271D-01-0.516D+00-0.114D+00 0.469D+00 0.922D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.95D-07 MaxDP=5.39D-05 DE=-6.92D-08 OVMax= 1.73D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.03D-07    CP:  1.07D+00  1.04D+00  1.00D+00  1.10D+00  1.26D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.31D+00  1.75D+00  1.90D+00  3.00D+00  3.00D+00
                    CP:  2.53D+00  1.23D+00
 E= -2905.10501611505     Delta-E=       -0.000000010876 Rises=F Damp=F
 DIIS: error= 9.20D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10501611505     IErMin=18 ErrMin= 9.20D-07
 ErrMax= 9.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 5.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-06-0.238D-04 0.271D-04 0.396D-03 0.781D-03-0.310D-02
 Coeff-Com:  0.403D-04-0.153D-02 0.105D-01-0.939D-02-0.105D-01-0.355D-02
 Coeff-Com:  0.185D+00 0.903D-01-0.304D+00-0.224D+00 0.130D+00 0.114D+01
 Coeff:     -0.184D-06-0.238D-04 0.271D-04 0.396D-03 0.781D-03-0.310D-02
 Coeff:      0.403D-04-0.153D-02 0.105D-01-0.939D-02-0.105D-01-0.355D-02
 Coeff:      0.185D+00 0.903D-01-0.304D+00-0.224D+00 0.130D+00 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.24D-07 MaxDP=7.64D-05 DE=-1.09D-08 OVMax= 5.80D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  1.07D+00  1.04D+00  1.00D+00  1.10D+00  1.26D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.31D+00  1.74D+00  1.94D+00  3.00D+00  3.00D+00
                    CP:  2.85D+00  1.16D+00  1.59D+00
 E= -2905.10501611690     Delta-E=       -0.000000001845 Rises=F Damp=F
 DIIS: error= 5.65D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10501611690     IErMin=19 ErrMin= 5.65D-07
 ErrMax= 5.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 1.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.663D-06-0.381D-04 0.913D-04 0.442D-03 0.412D-03-0.127D-02
 Coeff-Com: -0.180D-02 0.172D-02 0.390D-02 0.119D-02-0.204D-01-0.331D-01
 Coeff-Com:  0.293D-01 0.108D+00-0.274D-01-0.119D+00-0.138D+00 0.191D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.663D-06-0.381D-04 0.913D-04 0.442D-03 0.412D-03-0.127D-02
 Coeff:     -0.180D-02 0.172D-02 0.390D-02 0.119D-02-0.204D-01-0.331D-01
 Coeff:      0.293D-01 0.108D+00-0.274D-01-0.119D+00-0.138D+00 0.191D+00
 Coeff:      0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=3.78D-05 DE=-1.85D-09 OVMax= 2.13D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.72D-08    CP:  1.07D+00  1.04D+00  1.00D+00  1.10D+00  1.26D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.31D+00  1.74D+00  1.95D+00  3.00D+00  3.00D+00
                    CP:  2.91D+00  1.19D+00  1.69D+00  1.24D+00
 E= -2905.10501611719     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 4.78D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10501611719     IErMin=20 ErrMin= 4.78D-07
 ErrMax= 4.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-11 BMatP= 2.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.523D-06-0.145D-04 0.303D-04 0.134D-03 0.897D-04-0.277D-04
 Coeff-Com: -0.103D-02 0.111D-02-0.760D-03 0.260D-02-0.317D-02-0.564D-02
 Coeff-Com: -0.180D-01 0.379D-02 0.329D-01 0.149D-01-0.259D-01-0.131D+00
 Coeff-Com:  0.865D-01 0.104D+01
 Coeff:      0.523D-06-0.145D-04 0.303D-04 0.134D-03 0.897D-04-0.277D-04
 Coeff:     -0.103D-02 0.111D-02-0.760D-03 0.260D-02-0.317D-02-0.564D-02
 Coeff:     -0.180D-01 0.379D-02 0.329D-01 0.149D-01-0.259D-01-0.131D+00
 Coeff:      0.865D-01 0.104D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.22D-08 MaxDP=1.23D-05 DE=-2.96D-10 OVMax= 1.08D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10501611720     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 4.15D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10501611720     IErMin=20 ErrMin= 4.15D-07
 ErrMax= 4.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-11 BMatP= 9.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-04-0.538D-04-0.244D-03-0.207D-03 0.716D-03 0.107D-02
 Coeff-Com: -0.105D-02-0.232D-02-0.737D-03 0.124D-01 0.196D-01-0.169D-01
 Coeff-Com: -0.622D-01 0.163D-01 0.684D-01 0.768D-01-0.128D+00-0.645D+00
 Coeff-Com:  0.170D+00 0.149D+01
 Coeff:      0.190D-04-0.538D-04-0.244D-03-0.207D-03 0.716D-03 0.107D-02
 Coeff:     -0.105D-02-0.232D-02-0.737D-03 0.124D-01 0.196D-01-0.169D-01
 Coeff:     -0.622D-01 0.163D-01 0.684D-01 0.768D-01-0.128D+00-0.645D+00
 Coeff:      0.170D+00 0.149D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.04D-08 MaxDP=2.31D-05 DE=-1.82D-12 OVMax= 1.69D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.79D-08    CP:  1.00D+00
 E= -2905.10501611741     Delta-E=       -0.000000000219 Rises=F Damp=F
 DIIS: error= 3.22D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10501611741     IErMin=20 ErrMin= 3.22D-07
 ErrMax= 3.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 6.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.916D-05-0.582D-05 0.491D-04-0.191D-03 0.320D-03-0.551D-03
 Coeff-Com:  0.100D-02-0.165D-02 0.118D-02 0.282D-02 0.163D-01-0.406D-03
 Coeff-Com: -0.263D-01-0.131D-01 0.174D-01 0.905D-01-0.764D-01-0.650D+00
 Coeff-Com:  0.202D-01 0.162D+01
 Coeff:     -0.916D-05-0.582D-05 0.491D-04-0.191D-03 0.320D-03-0.551D-03
 Coeff:      0.100D-02-0.165D-02 0.118D-02 0.282D-02 0.163D-01-0.406D-03
 Coeff:     -0.263D-01-0.131D-01 0.174D-01 0.905D-01-0.764D-01-0.650D+00
 Coeff:      0.202D-01 0.162D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.46D-08 MaxDP=1.08D-05 DE=-2.19D-10 OVMax= 1.84D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.72D-08    CP:  1.00D+00  1.70D+00
 E= -2905.10501611768     Delta-E=       -0.000000000269 Rises=F Damp=F
 DIIS: error= 2.10D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10501611768     IErMin=20 ErrMin= 2.10D-07
 ErrMax= 2.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 3.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.546D-05-0.249D-04-0.112D-03-0.344D-04 0.377D-03 0.508D-03
 Coeff-Com: -0.197D-03-0.502D-02-0.617D-02 0.105D-01 0.232D-01-0.117D-01
 Coeff-Com: -0.303D-01-0.276D-01 0.784D-01 0.301D+00-0.235D+00-0.822D+00
 Coeff-Com:  0.373D+00 0.135D+01
 Coeff:     -0.546D-05-0.249D-04-0.112D-03-0.344D-04 0.377D-03 0.508D-03
 Coeff:     -0.197D-03-0.502D-02-0.617D-02 0.105D-01 0.232D-01-0.117D-01
 Coeff:     -0.303D-01-0.276D-01 0.784D-01 0.301D+00-0.235D+00-0.822D+00
 Coeff:      0.373D+00 0.135D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.67D-08 MaxDP=1.04D-05 DE=-2.69D-10 OVMax= 1.56D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.51D-08    CP:  1.00D+00  1.96D+00  2.00D+00
 E= -2905.10501611771     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.21D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10501611771     IErMin=20 ErrMin= 1.21D-07
 ErrMax= 1.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-12 BMatP= 1.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-04 0.156D-03-0.221D-03 0.274D-03-0.455D-03 0.944D-03
 Coeff-Com: -0.147D-02-0.264D-02-0.674D-02 0.452D-02 0.118D-01 0.702D-03
 Coeff-Com: -0.156D-01-0.302D-01 0.107D+00 0.308D+00-0.210D+00-0.820D+00
 Coeff-Com:  0.355D+00 0.130D+01
 Coeff:     -0.160D-04 0.156D-03-0.221D-03 0.274D-03-0.455D-03 0.944D-03
 Coeff:     -0.147D-02-0.264D-02-0.674D-02 0.452D-02 0.118D-01 0.702D-03
 Coeff:     -0.156D-01-0.302D-01 0.107D+00 0.308D+00-0.210D+00-0.820D+00
 Coeff:      0.355D+00 0.130D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.40D-08 MaxDP=6.68D-06 DE=-3.00D-11 OVMax= 1.12D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.69D-08    CP:  1.00D+00  1.91D+00  2.69D+00  1.63D+00
 E= -2905.10501611782     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 5.23D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10501611782     IErMin=20 ErrMin= 5.23D-08
 ErrMax= 5.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 7.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03 0.237D-04-0.230D-03-0.264D-03 0.293D-03 0.213D-02
 Coeff-Com:  0.168D-02-0.871D-02-0.882D-02 0.116D-01 0.144D-01 0.499D-02
 Coeff-Com: -0.476D-01-0.998D-01 0.187D+00 0.312D+00-0.350D+00-0.539D+00
 Coeff-Com:  0.256D+00 0.126D+01
 Coeff:      0.107D-03 0.237D-04-0.230D-03-0.264D-03 0.293D-03 0.213D-02
 Coeff:      0.168D-02-0.871D-02-0.882D-02 0.116D-01 0.144D-01 0.499D-02
 Coeff:     -0.476D-01-0.998D-01 0.187D+00 0.312D+00-0.350D+00-0.539D+00
 Coeff:      0.256D+00 0.126D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.53D-08 MaxDP=8.61D-06 DE=-1.08D-10 OVMax= 6.16D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00  1.79D+00  3.00D+00  2.05D+00  1.68D+00
 E= -2905.10501611779     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.53D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10501611782     IErMin=20 ErrMin= 1.53D-08
 ErrMax= 1.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-13 BMatP= 2.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.695D-04-0.129D-03-0.183D-04-0.179D-03 0.118D-02 0.176D-02
 Coeff-Com: -0.777D-03-0.550D-02 0.521D-03 0.588D-02 0.675D-02-0.124D-01
 Coeff-Com: -0.620D-01 0.548D-02 0.151D+00 0.434D-01-0.243D+00-0.165D+00
 Coeff-Com:  0.383D+00 0.890D+00
 Coeff:      0.695D-04-0.129D-03-0.183D-04-0.179D-03 0.118D-02 0.176D-02
 Coeff:     -0.777D-03-0.550D-02 0.521D-03 0.588D-02 0.675D-02-0.124D-01
 Coeff:     -0.620D-01 0.548D-02 0.151D+00 0.434D-01-0.243D+00-0.165D+00
 Coeff:      0.383D+00 0.890D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.50D-09 MaxDP=2.14D-06 DE= 3.64D-11 OVMax= 1.34D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.82D-09    CP:  1.00D+00  1.74D+00  3.00D+00  2.06D+00  1.97D+00
                    CP:  1.25D+00
 E= -2905.10501611778     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 6.58D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10501611782     IErMin=20 ErrMin= 6.58D-09
 ErrMax= 6.58D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 5.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-05 0.672D-04-0.103D-03-0.232D-03-0.503D-04 0.151D-02
 Coeff-Com:  0.643D-03-0.200D-02-0.147D-02 0.306D-03 0.653D-02 0.984D-02
 Coeff-Com: -0.435D-01-0.383D-01 0.107D+00 0.581D-01-0.133D+00-0.188D+00
 Coeff-Com:  0.329D+00 0.895D+00
 Coeff:     -0.181D-05 0.672D-04-0.103D-03-0.232D-03-0.503D-04 0.151D-02
 Coeff:      0.643D-03-0.200D-02-0.147D-02 0.306D-03 0.653D-02 0.984D-02
 Coeff:     -0.435D-01-0.383D-01 0.107D+00 0.581D-01-0.133D+00-0.188D+00
 Coeff:      0.329D+00 0.895D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.68D-09 MaxDP=1.09D-06 DE= 8.19D-12 OVMax= 4.74D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.35D-09    CP:  1.00D+00  1.71D+00  3.00D+00  2.13D+00  2.08D+00
                    CP:  1.33D+00  1.01D+00
 E= -2905.10501611781     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 6.25D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10501611782     IErMin=20 ErrMin= 6.25D-09
 ErrMax= 6.25D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-14 BMatP= 1.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-04 0.271D-05-0.145D-03-0.202D-03 0.397D-03 0.736D-03
 Coeff-Com: -0.584D-03-0.967D-03-0.402D-03 0.366D-02 0.702D-02-0.157D-01
 Coeff-Com: -0.228D-01 0.293D-01 0.400D-01-0.217D-01-0.998D-01-0.112D-01
 Coeff-Com:  0.301D+00 0.792D+00
 Coeff:      0.171D-04 0.271D-05-0.145D-03-0.202D-03 0.397D-03 0.736D-03
 Coeff:     -0.584D-03-0.967D-03-0.402D-03 0.366D-02 0.702D-02-0.157D-01
 Coeff:     -0.228D-01 0.293D-01 0.400D-01-0.217D-01-0.998D-01-0.112D-01
 Coeff:      0.301D+00 0.792D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.50D-10 MaxDP=2.84D-07 DE=-3.73D-11 OVMax= 9.96D-08

 Error on total polarization charges =  0.01659
 SCF Done:  E(UBHandHLYP) =  -2905.10501612     A.U. after   28 cycles
            NFock= 28  Conv=0.85D-09     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900700318531D+03 PE=-1.120626237145D+04 EE= 3.234387617194D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sat Jul 24 11:46:31 2021, MaxMem=  4294967296 cpu:     13023.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13004800D+03


 **** Warning!!: The largest beta MO coefficient is  0.13226324D+03

 Leave Link  801 at Sat Jul 24 11:46:31 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 11:46:33 2021, MaxMem=  4294967296 cpu:        26.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 11:46:33 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 12:01:10 2021, MaxMem=  4294967296 cpu:     13971.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.59D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.27D+01 5.08D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.17D-01 1.60D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.16D-03 8.34D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.95D-05 7.28D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.31D-07 4.88D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.88D-09 4.74D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.50D-11 4.06D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.08D-13 3.27D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.02D-14 6.55D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.59D-16 1.56D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.61 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 13:29:43 2021, MaxMem=  4294967296 cpu:     84823.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Sat Jul 24 13:30:03 2021, MaxMem=  4294967296 cpu:       308.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 13:30:03 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 13:40:06 2021, MaxMem=  4294967296 cpu:      9478.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.28530868D+00 3.42822776D+00-1.11850360D+00
 Polarizability= 2.39208525D+02 7.43099751D+00 2.16277831D+02
                 6.79944553D+00-2.88143312D+00 1.97332238D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000163791   -0.000002935   -0.000442364
      2        6           0.000054188   -0.000058334    0.000050527
      3        6          -0.000070420    0.000051102   -0.000021625
      4        1          -0.000087097    0.000020845    0.000071881
      5        1           0.000032331   -0.000068744    0.000018765
      6        1           0.000033584   -0.000016763   -0.000085522
      7        6           0.000082282   -0.000182857   -0.000051619
      8        1          -0.000138360    0.000054990    0.000204902
      9        1          -0.000047762    0.000016102    0.000085027
     10        1           0.000049947   -0.000005367    0.000020750
     11        6          -0.000655914   -0.000027117   -0.000333315
     12        8           0.000540875    0.000022413   -0.000299601
     13        7           0.001495288   -0.000209684   -0.000679880
     14        1          -0.000514363    0.000702031    0.000182750
     15        1           0.000104831   -0.000604175    0.000082983
     16       29           0.001551353    0.000110556   -0.000841027
     17        1          -0.000237410   -0.000267205    0.000217295
     18        1           0.000014166    0.000168985    0.000321339
     19        1           0.000110435    0.000144773    0.000083936
     20        6           0.000061248    0.000098703   -0.000114010
     21        6           0.000091064   -0.000398439    0.000375320
     22        1          -0.000055229   -0.000108330   -0.000042176
     23        6          -0.000240190   -0.000118422    0.000338107
     24        1          -0.000067182   -0.000131636   -0.000150224
     25        8           0.001156930    0.000272858   -0.000342354
     26        6           0.001600174   -0.000251037   -0.000318417
     27        1          -0.000015455    0.000014505    0.000088427
     28        7          -0.000882837    0.000481486    0.000172090
     29        6          -0.002271665   -0.000336612   -0.000061740
     30        8          -0.001242814    0.001358584    0.001367340
     31        1          -0.000034262    0.000062699    0.000095012
     32        1           0.000001404   -0.000097354   -0.000133735
     33       17           0.000405950   -0.000237315   -0.000091279
     34        1           0.000002125   -0.000076696    0.000035700
     35        1           0.000009683    0.000134780    0.000202111
     36        8           0.000201247   -0.000211349    0.000283580
     37        1          -0.000107561   -0.000033590    0.000075623
     38        1          -0.000996747   -0.000113867   -0.000522934
     39        1          -0.000208814    0.000228463   -0.000784667
     40        1           0.000111187   -0.000386045    0.000943026
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002271665 RMS     0.000488943
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 13:40:07 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005981582 RMS     0.000842899
 Search for a local minimum.
 Step number   9 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .84290D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.18D-04 DEPred=-1.43D-03 R= 3.63D-01
 Trust test= 3.63D-01 RLast= 1.02D+00 DXMaxT set to 7.14D-01
 ITU=  0  0  0  1  1  1  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00036   0.00116   0.00192   0.00230   0.00281
     Eigenvalues ---    0.00297   0.00326   0.00355   0.00371   0.00413
     Eigenvalues ---    0.00692   0.01246   0.01920   0.01966   0.02089
     Eigenvalues ---    0.02497   0.03605   0.03666   0.03728   0.03756
     Eigenvalues ---    0.04063   0.04160   0.04267   0.04359   0.04401
     Eigenvalues ---    0.04576   0.04607   0.04715   0.04734   0.04771
     Eigenvalues ---    0.04827   0.04864   0.04887   0.04920   0.04997
     Eigenvalues ---    0.05074   0.05175   0.05387   0.05513   0.05863
     Eigenvalues ---    0.05895   0.06062   0.06334   0.06681   0.07805
     Eigenvalues ---    0.08545   0.08837   0.09432   0.10566   0.11203
     Eigenvalues ---    0.12714   0.12725   0.13111   0.13135   0.13826
     Eigenvalues ---    0.13908   0.14495   0.14546   0.15076   0.15142
     Eigenvalues ---    0.15835   0.15901   0.16063   0.16121   0.17496
     Eigenvalues ---    0.18626   0.19120   0.19264   0.19714   0.19925
     Eigenvalues ---    0.21225   0.21873   0.25782   0.25931   0.26157
     Eigenvalues ---    0.28049   0.28617   0.29051   0.30913   0.31613
     Eigenvalues ---    0.31653   0.32207   0.33793   0.34297   0.34878
     Eigenvalues ---    0.34992   0.35004   0.35040   0.35197   0.35265
     Eigenvalues ---    0.35355   0.35561   0.35604   0.35652   0.35960
     Eigenvalues ---    0.36212   0.36275   0.36362   0.36504   0.36859
     Eigenvalues ---    0.37624   0.40557   0.46773   0.46966   0.47739
     Eigenvalues ---    0.47836   0.48746   0.50818   0.54970   0.55068
     Eigenvalues ---    0.71032   0.85902   0.87672   1.06593
 RFO step:  Lambda=-5.91433417D-04 EMin= 3.62735649D-04
 Quintic linear search produced a step of -0.30214.
 Iteration  1 RMS(Cart)=  0.11666403 RMS(Int)=  0.00244305
 Iteration  2 RMS(Cart)=  0.00600488 RMS(Int)=  0.00016262
 Iteration  3 RMS(Cart)=  0.00000936 RMS(Int)=  0.00016254
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016254
 ITry= 1 IFail=0 DXMaxC= 4.40D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92104   0.00027   0.00001   0.00187   0.00188   2.92291
    R2        2.85654  -0.00015   0.00031  -0.00134  -0.00103   2.85551
    R3        2.79066  -0.00022   0.00038  -0.00162  -0.00125   2.78941
    R4        2.05023  -0.00021   0.00008  -0.00059  -0.00050   2.04973
    R5        2.88106   0.00005   0.00000   0.00019   0.00018   2.88124
    R6        2.88461   0.00013   0.00022   0.00050   0.00071   2.88532
    R7        2.05495   0.00003  -0.00061   0.00091   0.00030   2.05525
    R8        2.04908  -0.00003  -0.00017   0.00006  -0.00011   2.04897
    R9        2.04965  -0.00001   0.00008  -0.00009  -0.00001   2.04964
   R10        2.05282   0.00006   0.00011  -0.00008   0.00003   2.05285
   R11        2.05148  -0.00008   0.00012  -0.00022  -0.00010   2.05138
   R12        2.05373  -0.00005   0.00000  -0.00016  -0.00016   2.05357
   R13        2.04968  -0.00001   0.00007  -0.00005   0.00002   2.04970
   R14        2.28560   0.00034  -0.00139   0.00105  -0.00034   2.28527
   R15        2.46502  -0.00043   0.00161  -0.00084   0.00077   2.46579
   R16        1.90400  -0.00012   0.00004  -0.00040  -0.00037   1.90363
   R17        1.90817   0.00027   0.00006  -0.00024  -0.00019   1.90798
   R18        3.84051  -0.00052  -0.00354   0.00229  -0.00123   3.83928
   R19        3.83026  -0.00207  -0.00415  -0.00290  -0.00707   3.82319
   R20        4.31587  -0.00017   0.00705  -0.00524   0.00180   4.31768
   R21        2.05541   0.00016   0.00046   0.00073   0.00119   2.05660
   R22        2.04867   0.00016   0.00024   0.00009   0.00034   2.04900
   R23        2.05499   0.00007  -0.00018   0.00024   0.00006   2.05505
   R24        2.88382   0.00054   0.00096   0.00110   0.00206   2.88589
   R25        2.04957   0.00000  -0.00002  -0.00003  -0.00005   2.04952
   R26        2.88723  -0.00041  -0.00012  -0.00060  -0.00072   2.88651
   R27        2.92108  -0.00021   0.00148  -0.00344  -0.00196   2.91912
   R28        2.05527  -0.00008   0.00000  -0.00015  -0.00015   2.05512
   R29        2.04369   0.00020  -0.00045  -0.00067  -0.00112   2.04257
   R30        2.05049  -0.00003  -0.00007  -0.00006  -0.00013   2.05036
   R31        2.45255   0.00089  -0.00122   0.00229   0.00106   2.45361
   R32        1.81638  -0.00009  -0.00008   0.00013   0.00005   1.81643
   R33        2.78388  -0.00214   0.00044   0.00106   0.00150   2.78538
   R34        2.86467  -0.00119  -0.00031   0.00108   0.00078   2.86545
   R35        2.05615   0.00047  -0.00018   0.00180   0.00162   2.05776
   R36        1.90934  -0.00075  -0.00098   0.00026  -0.00072   1.90862
   R37        1.90452   0.00011   0.00017   0.00000   0.00017   1.90469
   R38        2.29529   0.00041   0.00119  -0.00213  -0.00095   2.29435
   R39        1.81582  -0.00010  -0.00022  -0.00005  -0.00027   1.81555
    A1        1.95451   0.00033   0.00091  -0.00040   0.00052   1.95503
    A2        1.93356  -0.00070   0.00035  -0.00478  -0.00442   1.92914
    A3        1.90286   0.00016  -0.00097  -0.00015  -0.00112   1.90174
    A4        1.86049   0.00033   0.00128   0.00259   0.00387   1.86436
    A5        1.88293  -0.00034  -0.00039  -0.00008  -0.00048   1.88245
    A6        1.92880   0.00023  -0.00120   0.00306   0.00185   1.93065
    A7        1.97239  -0.00003  -0.00073   0.00279   0.00206   1.97445
    A8        1.91585   0.00028   0.00110   0.00015   0.00125   1.91710
    A9        1.86305  -0.00006   0.00014  -0.00016  -0.00003   1.86302
   A10        1.91892  -0.00016  -0.00062  -0.00045  -0.00108   1.91784
   A11        1.89186   0.00010   0.00104  -0.00180  -0.00076   1.89110
   A12        1.89965  -0.00013  -0.00092  -0.00066  -0.00158   1.89807
   A13        1.96439   0.00012  -0.00006   0.00036   0.00030   1.96469
   A14        1.90365  -0.00012   0.00011  -0.00090  -0.00079   1.90285
   A15        1.94509  -0.00004  -0.00021   0.00011  -0.00010   1.94499
   A16        1.87622  -0.00002   0.00008  -0.00022  -0.00014   1.87608
   A17        1.88841  -0.00001   0.00004   0.00016   0.00020   1.88861
   A18        1.88317   0.00008   0.00006   0.00048   0.00055   1.88372
   A19        1.97857   0.00015   0.00058   0.00135   0.00192   1.98050
   A20        1.93016   0.00008   0.00073  -0.00019   0.00054   1.93070
   A21        1.91368  -0.00012  -0.00055  -0.00086  -0.00140   1.91228
   A22        1.88299   0.00000   0.00063  -0.00025   0.00038   1.88337
   A23        1.86877  -0.00010  -0.00123   0.00001  -0.00122   1.86755
   A24        1.88651  -0.00001  -0.00025  -0.00010  -0.00035   1.88617
   A25        2.13879   0.00039   0.00177   0.00084   0.00261   2.14140
   A26        1.99438  -0.00024  -0.00177  -0.00003  -0.00180   1.99258
   A27        2.15001  -0.00015   0.00000  -0.00081  -0.00081   2.14920
   A28        1.93075  -0.00065  -0.00429  -0.00491  -0.00958   1.92117
   A29        1.91345  -0.00010   0.00080   0.00639   0.00734   1.92079
   A30        1.97492   0.00044   0.00678   0.00130   0.00787   1.98279
   A31        1.85133   0.00030  -0.00028   0.00403   0.00396   1.85529
   A32        1.92032  -0.00025  -0.00063  -0.01344  -0.01400   1.90632
   A33        1.86794   0.00028  -0.00276   0.00740   0.00468   1.87261
   A34        1.69964   0.00043   0.00532  -0.01290  -0.00751   1.69214
   A35        1.67527  -0.00054  -0.00648  -0.01292  -0.01933   1.65594
   A36        1.89350  -0.00022  -0.00060  -0.00070  -0.00128   1.89222
   A37        1.97061   0.00043   0.00318   0.00230   0.00548   1.97610
   A38        1.87100  -0.00020  -0.00159  -0.00004  -0.00163   1.86936
   A39        1.94259   0.00009  -0.00012  -0.00219  -0.00231   1.94027
   A40        1.87810  -0.00012   0.00013  -0.00012   0.00002   1.87812
   A41        1.90450  -0.00001  -0.00119   0.00072  -0.00047   1.90403
   A42        1.88738  -0.00007  -0.00021   0.00199   0.00178   1.88916
   A43        1.89864   0.00017   0.00067   0.00295   0.00362   1.90226
   A44        1.88753  -0.00017  -0.00148  -0.00253  -0.00402   1.88351
   A45        1.90819   0.00003  -0.00186  -0.00271  -0.00455   1.90364
   A46        1.94355   0.00054   0.00053  -0.00398  -0.00344   1.94011
   A47        1.93726  -0.00050   0.00230   0.00441   0.00670   1.94396
   A48        1.92473  -0.00001  -0.00005  -0.00073  -0.00078   1.92395
   A49        1.96640  -0.00015   0.00084   0.00173   0.00257   1.96897
   A50        1.91162   0.00013  -0.00067  -0.00079  -0.00146   1.91016
   A51        1.89240   0.00003  -0.00012  -0.00016  -0.00028   1.89212
   A52        1.88015   0.00005   0.00026   0.00012   0.00037   1.88052
   A53        1.88618  -0.00003  -0.00027  -0.00022  -0.00049   1.88569
   A54        1.92613  -0.00013   0.00020  -0.00145  -0.00125   1.92488
   A55        2.01970   0.00086  -0.00433  -0.00892  -0.01323   2.00647
   A56        2.00929   0.00289  -0.00161   0.00569   0.00403   2.01332
   A57        1.88408  -0.00012   0.00260   0.00803   0.01064   1.89471
   A58        1.84533  -0.00393   0.00156  -0.00333  -0.00176   1.84358
   A59        1.85918   0.00080   0.00289   0.00283   0.00574   1.86493
   A60        1.83213  -0.00072  -0.00051  -0.00411  -0.00464   1.82749
   A61        1.96654  -0.00598   0.00559   0.00900   0.01396   1.98051
   A62        1.87597   0.00058  -0.01215  -0.02375  -0.03559   1.84039
   A63        1.90959   0.00289   0.00456   0.01984   0.02437   1.93396
   A64        1.93874   0.00213   0.00207  -0.01305  -0.01103   1.92772
   A65        1.91620   0.00195   0.00050   0.01084   0.01020   1.92640
   A66        1.85291  -0.00129  -0.00123  -0.00380  -0.00434   1.84857
   A67        2.02894   0.00048  -0.00017   0.00000  -0.00017   2.02877
   A68        2.13293   0.00224  -0.00156   0.00069  -0.00087   2.13206
   A69        2.12093  -0.00273   0.00172  -0.00065   0.00107   2.12199
   A70        1.92636   0.00001  -0.00126   0.00076  -0.00049   1.92587
   A71        3.37492  -0.00012  -0.00116  -0.02583  -0.02684   3.34808
   A72        3.17595  -0.00237  -0.01345  -0.04266  -0.05562   3.12033
    D1        0.82521   0.00000   0.00603  -0.00771  -0.00169   0.82352
    D2        2.97415  -0.00002   0.00552  -0.00621  -0.00069   2.97346
    D3       -1.25287  -0.00007   0.00508  -0.00701  -0.00192  -1.25480
    D4        2.89979   0.00017   0.00849  -0.00791   0.00057   2.90037
    D5       -1.23444   0.00015   0.00798  -0.00641   0.00157  -1.23288
    D6        0.82171   0.00010   0.00754  -0.00720   0.00034   0.82205
    D7       -1.25713   0.00012   0.00658  -0.00726  -0.00068  -1.25781
    D8        0.89181   0.00009   0.00607  -0.00576   0.00031   0.89213
    D9        2.94797   0.00005   0.00564  -0.00656  -0.00092   2.94705
   D10        1.62280   0.00004   0.00548   0.00489   0.01036   1.63316
   D11       -1.51890  -0.00009   0.00462   0.00517   0.00979  -1.50911
   D12       -0.49447   0.00048   0.00365   0.00932   0.01297  -0.48150
   D13        2.64702   0.00035   0.00280   0.00960   0.01240   2.65941
   D14       -2.56636   0.00021   0.00458   0.00441   0.00898  -2.55738
   D15        0.57512   0.00008   0.00372   0.00469   0.00841   0.58353
   D16        0.58313   0.00000   0.00187  -0.04502  -0.04324   0.53988
   D17        2.61883  -0.00007  -0.00050  -0.03915  -0.03970   2.57913
   D18       -1.58073   0.00050   0.00103  -0.02451  -0.02332  -1.60405
   D19        2.71368   0.00020   0.00401  -0.04668  -0.04277   2.67091
   D20       -1.53380   0.00013   0.00165  -0.04081  -0.03922  -1.57303
   D21        0.54983   0.00071   0.00317  -0.02617  -0.02285   0.52698
   D22       -1.52785   0.00011   0.00365  -0.04369  -0.04014  -1.56798
   D23        0.50785   0.00004   0.00128  -0.03782  -0.03659   0.47126
   D24        2.59148   0.00061   0.00281  -0.02318  -0.02022   2.57127
   D25       -1.12037   0.00003   0.00015  -0.00527  -0.00512  -1.12549
   D26        3.08216   0.00006   0.00002  -0.00463  -0.00461   3.07755
   D27        1.00482   0.00007   0.00000  -0.00472  -0.00472   1.00011
   D28        3.01557  -0.00019  -0.00029  -0.00711  -0.00740   3.00817
   D29        0.93491  -0.00016  -0.00042  -0.00647  -0.00689   0.92802
   D30       -1.14242  -0.00015  -0.00044  -0.00656  -0.00700  -1.14942
   D31        0.94097   0.00000   0.00056  -0.00498  -0.00442   0.93656
   D32       -1.13969   0.00003   0.00043  -0.00433  -0.00390  -1.14359
   D33        3.06617   0.00004   0.00041  -0.00442  -0.00401   3.06215
   D34        0.98861   0.00010   0.00603  -0.00731  -0.00128   0.98733
   D35       -1.12868  -0.00006   0.00426  -0.00779  -0.00353  -1.13221
   D36        3.07585  -0.00002   0.00446  -0.00701  -0.00255   3.07330
   D37       -3.11445   0.00014   0.00543  -0.00397   0.00145  -3.11299
   D38        1.05144  -0.00002   0.00366  -0.00445  -0.00079   1.05065
   D39       -1.02721   0.00002   0.00386  -0.00367   0.00018  -1.02702
   D40       -1.04464   0.00010   0.00578  -0.00682  -0.00104  -1.04568
   D41        3.12125  -0.00007   0.00401  -0.00730  -0.00329   3.11796
   D42        1.04260  -0.00002   0.00421  -0.00652  -0.00231   1.04029
   D43        3.11023  -0.00001   0.00042  -0.00304  -0.00262   3.10761
   D44       -0.03147  -0.00014  -0.00044  -0.00276  -0.00320  -0.03467
   D45        1.73588  -0.00001  -0.05306   0.08090   0.02753   1.76341
   D46       -0.43368   0.00072  -0.05191   0.09668   0.04501  -0.38867
   D47       -2.43769   0.00034  -0.04979   0.09471   0.04492  -2.39277
   D48       -1.47806  -0.00087  -0.06567   0.05646  -0.00927  -1.48733
   D49        2.68137   0.00077  -0.06188   0.08899   0.02721   2.70858
   D50        0.60547  -0.00003  -0.05565   0.10177   0.04708   0.65255
   D51        2.57578  -0.00074  -0.07114   0.07554   0.00372   2.57951
   D52        0.45202   0.00091  -0.06735   0.10807   0.04020   0.49222
   D53       -1.62388   0.00010  -0.06112   0.12085   0.06007  -1.56381
   D54        0.56333  -0.00047  -0.06155   0.07755   0.01560   0.57893
   D55       -1.56043   0.00118  -0.05776   0.11009   0.05208  -1.50835
   D56        2.64686   0.00037  -0.05153   0.12287   0.07195   2.71881
   D57        3.01263  -0.00044  -0.01285  -0.01339  -0.02611   2.98652
   D58        0.87101   0.00032  -0.01047   0.01387   0.00348   0.87449
   D59       -1.13375   0.00005  -0.00482   0.02090   0.01571  -1.11804
   D60       -0.94382   0.00003  -0.00023  -0.00123  -0.00145  -0.94528
   D61       -3.00846  -0.00015   0.00012  -0.00439  -0.00426  -3.01272
   D62        1.12765   0.00009  -0.00185  -0.00542  -0.00728   1.12037
   D63       -3.07831  -0.00006  -0.00168  -0.00036  -0.00204  -3.08035
   D64        1.14024  -0.00025  -0.00133  -0.00352  -0.00484   1.13540
   D65       -1.00683   0.00000  -0.00331  -0.00455  -0.00786  -1.01469
   D66        1.13479   0.00004  -0.00103   0.00067  -0.00036   1.13443
   D67       -0.92985  -0.00014  -0.00068  -0.00249  -0.00316  -0.93301
   D68       -3.07692   0.00010  -0.00265  -0.00353  -0.00618  -3.08310
   D69       -3.08873  -0.00020  -0.00724  -0.00702  -0.01425  -3.10298
   D70        1.07741  -0.00012  -0.00763  -0.00748  -0.01510   1.06231
   D71       -1.02250  -0.00007  -0.00737  -0.00779  -0.01515  -1.03765
   D72       -1.03113  -0.00017  -0.00816  -0.00446  -0.01263  -1.04376
   D73        3.13501  -0.00009  -0.00855  -0.00493  -0.01347   3.12153
   D74        1.03510  -0.00004  -0.00829  -0.00524  -0.01353   1.02157
   D75        1.11967   0.00020  -0.00723  -0.00840  -0.01564   1.10403
   D76       -0.99738   0.00028  -0.00762  -0.00886  -0.01649  -1.01386
   D77       -3.09729   0.00034  -0.00736  -0.00918  -0.01654  -3.11383
   D78        1.46265  -0.00142  -0.01903  -0.04812  -0.06715   1.39551
   D79       -0.70042   0.00083  -0.01604  -0.04054  -0.05655  -0.75697
   D80       -2.74008   0.00008  -0.01622  -0.04433  -0.06057  -2.80065
   D81       -0.60874  -0.00154  -0.01817  -0.04664  -0.06482  -0.67355
   D82       -2.77181   0.00070  -0.01518  -0.03906  -0.05422  -2.82603
   D83        1.47172  -0.00005  -0.01536  -0.04285  -0.05824   1.41348
   D84       -2.73907  -0.00161  -0.01778  -0.04349  -0.06127  -2.80034
   D85        1.38104   0.00064  -0.01479  -0.03591  -0.05067   1.33037
   D86       -0.65862  -0.00011  -0.01497  -0.03970  -0.05469  -0.71331
   D87       -3.09915   0.00017  -0.00366   0.00220  -0.00145  -3.10061
   D88        0.01277  -0.00016  -0.00412   0.00360  -0.00053   0.01225
   D89       -2.80820   0.00169   0.07242   0.00796   0.08027  -2.72793
   D90       -0.70216  -0.00021   0.06210  -0.02569   0.03641  -0.66575
   D91        1.34190   0.00069   0.06214  -0.03152   0.03067   1.37257
   D92       -0.56192   0.00288   0.06839   0.00610   0.07443  -0.48749
   D93        1.54411   0.00098   0.05807  -0.02755   0.03057   1.57468
   D94       -2.69501   0.00188   0.05812  -0.03338   0.02483  -2.67018
   D95        1.38093   0.00072   0.06972   0.00123   0.07086   1.45179
   D96       -2.79622  -0.00118   0.05941  -0.03242   0.02700  -2.76922
   D97       -0.75216  -0.00028   0.05945  -0.03825   0.02126  -0.73090
   D98       -0.57442  -0.00018  -0.04533  -0.00966  -0.05498  -0.62940
   D99        2.59662   0.00005  -0.04480  -0.01108  -0.05587   2.54075
   D100      -2.82683  -0.00019  -0.03970   0.00076  -0.03892  -2.86575
   D101       0.34421   0.00004  -0.03917  -0.00065  -0.03981   0.30440
   D102       1.49448   0.00081  -0.04335   0.00067  -0.04270   1.45179
   D103      -1.61766   0.00104  -0.04282  -0.00074  -0.04358  -1.66125
         Item               Value     Threshold  Converged?
 Maximum Force            0.005982     0.000450     NO 
 RMS     Force            0.000843     0.000300     NO 
 Maximum Displacement     0.439545     0.001800     NO 
 RMS     Displacement     0.116206     0.001200     NO 
 Predicted change in Energy=-3.795669D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 13:40:07 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.731418   -0.618929   -0.670250
      2          6           0       -3.795046   -0.345021    0.418818
      3          6           0       -4.612776    0.914289    0.154006
      4          1           0       -4.010630    1.815475    0.184288
      5          1           0       -5.376858    1.006919    0.918211
      6          1           0       -5.108970    0.869836   -0.811349
      7          6           0       -4.724193   -1.549450    0.550335
      8          1           0       -4.202616   -2.476165    0.768429
      9          1           0       -5.294839   -1.694143   -0.363091
     10          1           0       -5.424440   -1.381154    1.361387
     11          6           0       -1.933327    0.619295   -1.006687
     12          8           0       -0.879483    0.881719   -0.474727
     13          7           0       -1.766958   -1.636153   -0.207737
     14          1           0       -2.219204   -2.281259    0.420022
     15          1           0       -1.439960   -2.184221   -0.990112
     16         29           0       -0.130786   -0.850377    0.705027
     17          1           0        4.408526   -0.752346    0.531351
     18          1           0        3.838612    0.481319    2.599435
     19          1           0        3.867005    2.005020    1.715778
     20          6           0        4.271038    0.995908    1.748624
     21          6           0        4.044267    0.267720    0.425563
     22          1           0        4.519664    2.003164   -0.769077
     23          6           0        4.841219    0.968726   -0.672907
     24          1           0        4.739363    0.488644   -1.635948
     25          8           0        3.013379   -1.035349   -1.917224
     26          6           0        2.541071    0.201689    0.075935
     27          1           0        5.337078    1.075127    1.931785
     28          7           0        1.645302   -0.031632    1.222983
     29          6           0        2.160110   -0.839665   -0.958333
     30          8           0        1.101513   -1.431736   -0.904481
     31          1           0        2.671618   -1.682282   -2.540609
     32          1           0        5.893643    0.972723   -0.409050
     33         17           0       -0.797831   -1.243411    2.854668
     34          1           0       -3.257931   -0.213891    1.355393
     35          1           0       -3.230318   -0.949083   -1.575019
     36          8           0       -2.479966    1.375760   -1.918579
     37          1           0       -1.944354    2.159310   -2.067598
     38          1           0        2.246142    1.151835   -0.366773
     39          1           0        2.063708   -0.684172    1.870456
     40          1           0        1.508529    0.822229    1.740777
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546738   0.000000
     3  C    2.563135   1.524687   0.000000
     4  H    2.879747   2.183856   1.084267   0.000000
     5  H    3.487827   2.139922   1.084625   1.748996   0.000000
     6  H    2.808751   2.171540   1.086321   1.758374   1.755543
     7  C    2.515323   1.526846   2.497899   3.459174   2.663893
     8  H    2.771921   2.197752   3.470003   4.335465   3.678743
     9  H    2.796704   2.163536   2.745271   3.777067   2.990684
    10  H    3.458453   2.148704   2.717650   3.688206   2.429313
    11  C    1.511072   2.535343   2.934906   2.676649   3.964011
    12  O    2.391618   3.286917   3.786006   3.333208   4.709812
    13  N    1.476092   2.484499   3.838528   4.135394   4.613563
    14  H    2.052900   2.496457   4.001435   4.477500   4.585966
    15  H    2.054341   3.303660   4.580015   4.897462   5.415186
    16  Cu   2.950973   3.710001   4.848289   4.736151   5.569225
    17  H    7.241578   8.214449   9.181719   8.808879   9.949795
    18  H    7.420692   7.981896   8.808720   8.320066   9.382305
    19  H    7.491156   8.118610   8.691117   8.027360   9.331738
    20  C    7.582416   8.284213   9.026163   8.467872   9.683574
    21  C    6.920756   7.863227   8.685402   8.205798   9.462913
    22  H    7.711247   8.721208   9.243333   8.585455  10.088637
    23  C    7.737279   8.803571   9.490246   8.933476  10.341287
    24  H    7.613925   8.817777   9.531402   9.035270  10.446543
    25  O    5.893305   7.231065   8.139369   7.866400   9.088819
    26  C    5.387889   6.368896   7.189675   6.748394   8.003213
    27  H    8.645290   9.364912  10.108707   9.538422  10.761989
    28  N    4.804677   5.508382   6.418802   6.039888   7.105083
    29  C    4.904974   6.132300   7.084183   6.814205   7.983557
    30  O    3.925160   5.187327   6.267162   6.153356   7.158109
    31  H    5.815648   7.236312   8.189354   8.019464   9.163689
    32  H    8.774580   9.812874  10.521658   9.957755  11.348435
    33  Cl   4.068634   3.965321   5.148112   5.177817   5.457229
    34  H    2.131783   1.087594   2.133477   2.460969   2.484221
    35  H    1.084670   2.158516   2.893591   3.368505   3.827501
    36  O    2.366503   3.186526   3.009558   2.637864   4.071290
    37  H    3.207906   3.984846   3.688642   3.075501   4.693095
    38  H    5.291863   6.273252   6.882761   6.315954   7.731903
    39  H    5.427032   6.045434   7.076490   6.781517   7.689511
    40  H    5.085975   5.589093   6.324294   5.819820   6.936806
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.802709   0.000000
     8  H    3.809580   1.085545   0.000000
     9  H    2.609496   1.086701   1.756373   0.000000
    10  H    3.144401   1.084654   1.744563   1.757437   0.000000
    11  C    3.191494   3.862215   4.228780   4.131098   4.668772
    12  O    4.242878   4.662953   4.885083   5.113011   5.398938
    13  N    4.220589   3.054085   2.755168   3.531776   3.988026
    14  H    4.449317   2.612949   2.023191   3.227616   3.459754
    15  H    4.777118   3.682676   3.287852   3.936169   4.695801
    16  Cu   5.480953   4.648874   4.384862   5.340436   5.360532
    17  H    9.747669   9.167459   8.785188   9.789908   9.887951
    18  H    9.583507   9.035733   8.761315   9.845258   9.529202
    19  H    9.393782   9.370230   9.278862  10.096776   9.895591
    20  C    9.723883   9.424910   9.209717  10.158824   9.990128
    21  C    9.256039   8.955645   8.698135   9.575478   9.656654
    22  H    9.695196   9.990536   9.925043  10.495683  10.718101
    23  C    9.951643   9.966677   9.784461  10.484585  10.725858
    24  H    9.890143   9.924342   9.722660  10.347460  10.760253
    25  O    8.415774   8.137762   7.833216   8.477961   9.059010
    26  C    7.730253   7.488365   7.288879   8.073933   8.222356
    27  H   10.802168  10.489327  10.245527  11.223767  11.053005
    28  N    7.111353   6.582301   6.354566   7.310617   7.198723
    29  C    7.468837   7.083326   6.792947   7.527331   7.949825
    30  O    6.623896   6.005764   5.658908   6.424583   6.908312
    31  H    8.369062   8.016832   7.670402   8.258702   8.992352
    32  H   11.010446  10.955374  10.733859  11.502017  11.695049
    33  Cl   6.040812   4.562887   4.179072   5.547992   4.863576
    34  H    3.048865   2.140505   2.520881   3.048495   2.460955
    35  H    2.724149   2.666314   2.961265   2.507215   3.690980
    36  O    2.897167   4.437223   5.002485   4.446049   5.198911
    37  H    3.640837   5.323155   5.884762   5.383325   6.033557
    38  H    7.373930   7.531507   7.485823   8.060149   8.260775
    39  H    7.813727   6.969005   6.610032   7.756093   7.537724
    40  H    7.092736   6.774130   6.666487   7.552761   7.284565
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209311   0.000000
    13  N    2.398551   2.683016   0.000000
    14  H    3.245063   3.549627   1.007357   0.000000
    15  H    2.846645   3.159073   1.009662   1.614037   0.000000
    16  Cu   2.887742   2.225427   2.031660   2.547575   2.523207
    17  H    6.668288   5.625425   6.282036   6.802703   6.210467
    18  H    6.807233   5.645460   6.617123   7.005626   6.917605
    19  H    6.555601   5.346894   6.978509   7.555998   7.282545
    20  C    6.799097   5.611078   6.871134   7.391092   7.087270
    21  C    6.156832   5.042900   6.147856   6.762277   6.171944
    22  H    6.603987   5.522235   7.285695   8.073572   7.286986
    23  C    6.791759   5.724795   7.118271   7.848978   7.035261
    24  H    6.703569   5.751032   6.991907   7.766661   6.763530
    25  O    5.294982   4.572781   5.112234   5.864719   4.691660
    26  C    4.622413   3.530702   4.692254   5.379929   4.762103
    27  H    7.855010   6.668909   7.899108   8.405245   8.067779
    28  N    4.266347   3.176629   4.032984   4.543123   4.364661
    29  C    4.345933   3.526495   4.076721   4.812114   3.843090
    30  O    3.664345   3.075891   2.958946   3.674664   2.651914
    31  H    5.371749   4.842756   5.014516   5.748412   4.422788
    32  H    7.857706   6.774056   8.095157   8.780321   8.005351
    33  Cl   4.434984   3.950660   3.236013   3.004152   4.009961
    34  H    2.833407   3.194795   2.586350   2.495573   3.562108
    35  H    2.113054   3.176303   2.117297   2.603312   2.252347
    36  O    1.304837   2.211409   3.536521   4.348659   3.823235
    37  H    1.870107   2.302917   4.230377   5.097298   4.503515
    38  H    4.261579   3.139132   4.889084   5.687222   5.010506
    39  H    5.094434   4.076061   4.460847   4.795599   4.765363
    40  H    4.408641   3.258006   4.535324   5.027128   5.018973
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.543691   0.000000
    18  H    4.595466   2.474612   0.000000
    19  H    5.015699   3.049455   1.761624   0.000000
    20  C    4.886094   2.134725   1.084285   1.087487   0.000000
    21  C    4.331201   1.088306   2.194000   2.171241   1.527146
    22  H    5.651757   3.048983   3.758552   2.569138   2.723086
    23  C    5.470710   2.144656   3.457023   2.780074   2.487902
    24  H    5.567000   2.519264   4.330112   3.780803   3.454269
    25  O    4.098315   2.832321   4.835441   4.813649   4.375631
    26  C    2.939628   2.145921   2.851291   2.774741   2.534060
    27  H    5.925372   2.482555   1.744639   1.752847   1.084557
    28  N    2.023143   2.938230   2.639763   3.053975   2.868210
    29  C    2.831092   2.698547   4.149708   4.261055   3.892680
    30  O    2.108803   3.668722   4.840342   5.130788   4.793569
    31  H    4.368030   3.649462   5.697640   5.756907   5.303619
    32  H    6.392073   2.462882   3.676358   3.112521   2.699804
    33  Cl   2.284816   5.722333   4.953426   5.797419   5.650779
    34  H    3.256859   7.729395   7.238224   7.471155   7.635681
    35  H    3.849085   7.926377   8.333179   8.362300   8.432078
    36  O    4.166250   7.614612   7.819009   7.340883   7.692120
    37  H    4.476013   7.455962   7.618369   6.936111   7.385672
    38  H    3.287460   3.018019   3.432774   2.773470   2.932477
    39  H    2.490311   2.701115   2.245008   3.241536   2.776656
    40  H    2.560809   3.514539   2.506551   2.638566   2.767974
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159846   0.000000
    23  C    1.527474   1.087524   0.000000
    24  H    2.186731   1.758836   1.080880   0.000000
    25  O    2.872171   3.580460   2.984232   2.319632   0.000000
    26  C    1.544733   2.806098   2.537675   2.800960   2.392910
    27  H    2.142888   2.970534   2.653604   3.664688   4.966744
    28  N    2.545688   4.046067   3.848247   4.244689   3.569311
    29  C    2.586797   3.699323   3.246551   2.979280   1.298396
    30  O    3.649242   4.847745   4.449859   4.178140   2.199546
    31  H    3.805897   4.487328   3.901708   3.131597   0.961214
    32  H    2.147975   1.754777   1.085003   1.752704   3.821369
    33  Cl   5.624054   7.207463   7.009723   7.336631   6.110610
    34  H    7.376899   8.361800   8.432605   8.567286   7.121387
    35  H    7.642155   8.332318   8.345149   8.098555   6.253663
    36  O    7.020568   7.121082   7.437548   7.279118   5.999191
    37  H    6.757037   6.595004   7.028987   6.902863   5.899795
    38  H    2.154695   2.460795   2.619479   2.875200   2.788606
    39  H    2.629911   4.496735   4.112826   4.563934   3.920678
    40  H    2.909852   4.094009   4.117543   4.685279   4.369914
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.467669   0.000000
    28  N    1.473961   3.918740   0.000000
    29  C    1.516331   4.702375   2.382453   0.000000
    30  O    2.387806   5.680561   2.604246   1.214115   0.000000
    31  H    3.226871   5.891544   4.235870   1.864200   2.281429
    32  H    3.474110   2.408268   4.660543   4.186374   5.384365
    33  Cl   4.577984   6.623023   3.178002   4.842665   4.215942
    34  H    5.952995   8.710223   4.908406   5.924533   5.059143
    35  H    6.112189   9.476042   5.695805   5.426693   4.409913
    36  O    5.528773   8.719051   5.372894   5.230726   4.662340
    37  H    5.342850   8.377933   5.339829   5.202975   4.850336
    38  H    1.088921   3.852679   2.070972   2.079283   2.876481
    39  H    2.057409   3.716698   1.009997   2.834699   3.030667
    40  H    2.054973   3.841644   1.007917   3.235993   3.499059
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.687648   0.000000
    33  Cl   6.429518   7.767813   0.000000
    34  H    7.245313   9.395351   3.059384   0.000000
    35  H    6.025180   9.396780   5.062188   3.021354   0.000000
    36  O    6.023069   8.518124   5.698554   3.721708   2.466973
    37  H    6.024016   8.098948   6.092760   4.367428   3.399771
    38  H    3.597056   3.652140   5.037922   5.926710   5.988767
    39  H    4.563253   4.754981   3.077308   5.367150   6.322040
    40  H    5.094666   4.886065   3.290428   4.892976   6.048861
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960748   0.000000
    38  H    4.979392   4.633365   0.000000
    39  H    6.264589   6.297477   2.899896   0.000000
    40  H    5.441082   5.311677   2.257096   1.610678   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 9.08D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.666677    0.835724   -0.400687
      2          6           0       -3.718054   -0.061159    0.294012
      3          6           0       -4.433725    0.636736    1.445284
      4          1           0       -3.764537    0.886282    2.261097
      5          1           0       -5.196801   -0.025095    1.840386
      6          1           0       -4.921216    1.549537    1.114770
      7          6           0       -4.738319   -0.552272   -0.730257
      8          1           0       -4.291861   -1.084842   -1.564195
      9          1           0       -5.308305    0.280931   -1.132510
     10          1           0       -5.432458   -1.235380   -0.252755
     11          6           0       -1.772225    1.535909    0.595824
     12          8           0       -0.707261    1.083947    0.947982
     13          7           0       -1.788308    0.026766   -1.268384
     14          1           0       -2.295625   -0.763113   -1.633746
     15          1           0       -1.495765    0.569965   -2.067615
     16         29           0       -0.106778   -0.630939   -0.336974
     17          1           0        4.428297   -0.598145   -0.614715
     18          1           0        3.932060   -2.116149    1.275553
     19          1           0        4.087072   -0.777602    2.410270
     20          6           0        4.412052   -1.158775    1.445013
     21          6           0        4.144614   -0.146023    0.333714
     22          1           0        4.764960    1.539920    1.532756
     23          6           0        5.005070    1.093618    0.570535
     24          1           0        4.877258    1.845131   -0.195751
     25          8           0        3.042564    1.665418   -1.603690
     26          6           0        2.644723    0.215628    0.257990
     27          1           0        5.478947   -1.343421    1.507495
     28          7           0        1.721119   -0.910663    0.483790
     29          6           0        2.196339    0.857613   -1.040497
     30          8           0        1.094882    0.648044   -1.506275
     31          1           0        2.659022    2.049989   -2.396743
     32          1           0        6.051727    0.808395    0.590235
     33         17           0       -0.825639   -2.763404    0.058266
     34          1           0       -3.182794   -0.919481    0.693562
     35          1           0       -3.179468    1.596494   -0.979292
     36          8           0       -2.249107    2.666561    1.039455
     37          1           0       -1.653313    3.048341    1.689309
     38          1           0        2.428500    0.959497    1.023271
     39          1           0        2.081043   -1.752948    0.058228
     40          1           0        1.644616   -1.109662    1.468901
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5699149      0.1889488      0.1674145
 Leave Link  202 at Sat Jul 24 13:40:07 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2164.2612641398 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2749
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     202
 GePol: Fraction of low-weight points (<1% of avg)   =       7.35%
 GePol: Cavity surface area                          =    367.640 Ang**2
 GePol: Cavity volume                                =    399.426 Ang**3
 Leave Link  301 at Sat Jul 24 13:40:07 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.73D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   594   594   594 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 13:40:10 2021, MaxMem=  4294967296 cpu:        32.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 13:40:10 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999533   -0.029682   -0.000535   -0.007243 Ang=  -3.50 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75456714512    
 Leave Link  401 at Sat Jul 24 13:40:15 2021, MaxMem=  4294967296 cpu:        87.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22671003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   2748.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.20D-15 for   2167   1451.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   2748.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.73D-12 for   2349   2317.
 E= -2905.07117273663    
 DIIS: error= 4.18D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.07117273663     IErMin= 1 ErrMin= 4.18D-03
 ErrMax= 4.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-02 BMatP= 9.57D-02
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.18D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.472 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 GapD=    0.470 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.12D-03 MaxDP=5.38D-01              OVMax= 3.02D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.05D-03    CP:  9.79D-01
 E= -2905.10420356875     Delta-E=       -0.033030832121 Rises=F Damp=F
 DIIS: error= 5.61D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10420356875     IErMin= 2 ErrMin= 5.61D-04
 ErrMax= 5.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 9.57D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.61D-03
 Coeff-Com: -0.843D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.838D-01 0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.34D-04 MaxDP=5.04D-02 DE=-3.30D-02 OVMax= 6.54D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.73D-04    CP:  9.74D-01  1.03D+00
 E= -2905.10500099402     Delta-E=       -0.000797425273 Rises=F Damp=F
 DIIS: error= 8.86D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10500099402     IErMin= 2 ErrMin= 5.61D-04
 ErrMax= 8.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 2.30D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.86D-03
 Coeff-Com: -0.562D-01 0.539D+00 0.517D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.557D-01 0.534D+00 0.521D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.96D-05 MaxDP=2.41D-02 DE=-7.97D-04 OVMax= 3.93D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.33D-05    CP:  9.75D-01  1.03D+00  1.01D+00
 E= -2905.10527636331     Delta-E=       -0.000275369288 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10527636331     IErMin= 4 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.62D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
 Coeff-Com:  0.558D-03-0.641D-01 0.172D+00 0.891D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.556D-03-0.639D-01 0.172D+00 0.892D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.51D-05 MaxDP=4.53D-03 DE=-2.75D-04 OVMax= 1.30D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.06D-05    CP:  9.74D-01  1.02D+00  1.10D+00  9.73D-01
 E= -2905.10530573499     Delta-E=       -0.000029371680 Rises=F Damp=F
 DIIS: error= 8.35D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10530573499     IErMin= 5 ErrMin= 8.35D-05
 ErrMax= 8.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.11D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-02-0.476D-01 0.496D-01 0.365D+00 0.631D+00
 Coeff:      0.230D-02-0.476D-01 0.496D-01 0.365D+00 0.631D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.85D-06 MaxDP=1.78D-03 DE=-2.94D-05 OVMax= 6.85D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.03D-06    CP:  9.74D-01  1.02D+00  1.11D+00  9.83D-01  9.94D-01
 E= -2905.10530984998     Delta-E=       -0.000004114990 Rises=F Damp=F
 DIIS: error= 7.09D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10530984998     IErMin= 6 ErrMin= 7.09D-05
 ErrMax= 7.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-06 BMatP= 1.01D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.843D-03-0.751D-02-0.125D-01-0.207D-01 0.238D+00 0.802D+00
 Coeff:      0.843D-03-0.751D-02-0.125D-01-0.207D-01 0.238D+00 0.802D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.52D-06 MaxDP=1.19D-03 DE=-4.11D-06 OVMax= 8.70D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.17D-06    CP:  9.74D-01  1.02D+00  1.12D+00  1.00D+00  1.10D+00
                    CP:  1.09D+00
 E= -2905.10531295670     Delta-E=       -0.000003106716 Rises=F Damp=F
 DIIS: error= 6.63D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10531295670     IErMin= 7 ErrMin= 6.63D-05
 ErrMax= 6.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 3.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-03 0.128D-01-0.245D-01-0.140D+00-0.768D-01 0.460D+00
 Coeff-Com:  0.770D+00
 Coeff:     -0.347D-03 0.128D-01-0.245D-01-0.140D+00-0.768D-01 0.460D+00
 Coeff:      0.770D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.20D-06 MaxDP=1.02D-03 DE=-3.11D-06 OVMax= 9.48D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.63D-06    CP:  9.74D-01  1.02D+00  1.12D+00  1.02D+00  1.16D+00
                    CP:  1.21D+00  1.53D+00
 E= -2905.10531578610     Delta-E=       -0.000002829403 Rises=F Damp=F
 DIIS: error= 5.75D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10531578610     IErMin= 8 ErrMin= 5.75D-05
 ErrMax= 5.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 2.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.739D-03 0.933D-02 0.360D-02-0.190D-01-0.204D+00-0.505D+00
 Coeff-Com:  0.210D+00 0.151D+01
 Coeff:     -0.739D-03 0.933D-02 0.360D-02-0.190D-01-0.204D+00-0.505D+00
 Coeff:      0.210D+00 0.151D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.34D-06 MaxDP=5.68D-04 DE=-2.83D-06 OVMax= 1.85D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.03D-06    CP:  9.74D-01  1.02D+00  1.12D+00  1.02D+00  1.21D+00
                    CP:  1.43D+00  2.16D+00  2.06D+00
 E= -2905.10532017003     Delta-E=       -0.000004383926 Rises=F Damp=F
 DIIS: error= 4.29D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10532017003     IErMin= 9 ErrMin= 4.29D-05
 ErrMax= 4.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-07 BMatP= 1.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03-0.101D-01 0.264D-01 0.139D+00 0.456D-02-0.664D+00
 Coeff-Com: -0.759D+00 0.575D+00 0.169D+01
 Coeff:      0.102D-03-0.101D-01 0.264D-01 0.139D+00 0.456D-02-0.664D+00
 Coeff:     -0.759D+00 0.575D+00 0.169D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.43D-06 MaxDP=1.44D-03 DE=-4.38D-06 OVMax= 2.91D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.17D-06    CP:  9.74D-01  1.02D+00  1.13D+00  1.02D+00  1.22D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  2.35D+00
 E= -2905.10532446927     Delta-E=       -0.000004299249 Rises=F Damp=F
 DIIS: error= 1.94D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10532446927     IErMin=10 ErrMin= 1.94D-05
 ErrMax= 1.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 7.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-03-0.104D-01 0.980D-02 0.757D-01 0.121D+00 0.565D-02
 Coeff-Com: -0.477D+00-0.642D+00 0.775D+00 0.114D+01
 Coeff:      0.481D-03-0.104D-01 0.980D-02 0.757D-01 0.121D+00 0.565D-02
 Coeff:     -0.477D+00-0.642D+00 0.775D+00 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.94D-06 MaxDP=8.32D-04 DE=-4.30D-06 OVMax= 2.03D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.36D-06    CP:  9.74D-01  1.02D+00  1.13D+00  1.02D+00  1.20D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
 E= -2905.10532562250     Delta-E=       -0.000001153227 Rises=F Damp=F
 DIIS: error= 3.66D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10532562250     IErMin=11 ErrMin= 3.66D-06
 ErrMax= 3.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 2.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.561D-04-0.291D-05-0.250D-02-0.972D-02 0.159D-01 0.101D+00
 Coeff-Com:  0.428D-01-0.176D+00-0.141D+00 0.161D+00 0.101D+01
 Coeff:      0.561D-04-0.291D-05-0.250D-02-0.972D-02 0.159D-01 0.101D+00
 Coeff:      0.428D-01-0.176D+00-0.141D+00 0.161D+00 0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=1.47D-04 DE=-1.15D-06 OVMax= 3.32D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.16D-07    CP:  9.74D-01  1.02D+00  1.13D+00  1.02D+00  1.21D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.15D+00
 E= -2905.10532566909     Delta-E=       -0.000000046585 Rises=F Damp=F
 DIIS: error= 2.98D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10532566909     IErMin=12 ErrMin= 2.98D-06
 ErrMax= 2.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-09 BMatP= 1.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.359D-04 0.123D-02-0.214D-02-0.127D-01-0.807D-02 0.402D-01
 Coeff-Com:  0.673D-01 0.714D-02-0.144D+00-0.641D-01 0.381D+00 0.734D+00
 Coeff:     -0.359D-04 0.123D-02-0.214D-02-0.127D-01-0.807D-02 0.402D-01
 Coeff:      0.673D-01 0.714D-02-0.144D+00-0.641D-01 0.381D+00 0.734D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.53D-07 MaxDP=6.30D-05 DE=-4.66D-08 OVMax= 6.59D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.20D-07    CP:  9.74D-01  1.02D+00  1.13D+00  1.02D+00  1.21D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.17D+00  1.16D+00
 E= -2905.10532567572     Delta-E=       -0.000000006633 Rises=F Damp=F
 DIIS: error= 2.67D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10532567572     IErMin=13 ErrMin= 2.67D-06
 ErrMax= 2.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 6.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-04 0.362D-03-0.584D-04-0.150D-02-0.588D-02-0.107D-01
 Coeff-Com:  0.807D-02 0.423D-01-0.982D-02-0.526D-01-0.121D+00 0.228D+00
 Coeff-Com:  0.923D+00
 Coeff:     -0.227D-04 0.362D-03-0.584D-04-0.150D-02-0.588D-02-0.107D-01
 Coeff:      0.807D-02 0.423D-01-0.982D-02-0.526D-01-0.121D+00 0.228D+00
 Coeff:      0.923D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=7.44D-05 DE=-6.63D-09 OVMax= 4.51D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  9.74D-01  1.02D+00  1.13D+00  1.02D+00  1.21D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.16D+00  1.28D+00  1.47D+00
 E= -2905.10532568109     Delta-E=       -0.000000005371 Rises=F Damp=F
 DIIS: error= 2.45D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10532568109     IErMin=14 ErrMin= 2.45D-06
 ErrMax= 2.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 3.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-04-0.720D-03 0.135D-02 0.782D-02 0.406D-02-0.277D-01
 Coeff-Com: -0.409D-01 0.265D-02 0.904D-01 0.311D-01-0.273D+00-0.439D+00
 Coeff-Com:  0.237D+00 0.141D+01
 Coeff:      0.183D-04-0.720D-03 0.135D-02 0.782D-02 0.406D-02-0.277D-01
 Coeff:     -0.409D-01 0.265D-02 0.904D-01 0.311D-01-0.273D+00-0.439D+00
 Coeff:      0.237D+00 0.141D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.63D-07 MaxDP=4.50D-05 DE=-5.37D-09 OVMax= 6.90D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.58D-07    CP:  9.74D-01  1.02D+00  1.13D+00  1.02D+00  1.21D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.17D+00  1.34D+00  2.03D+00  1.89D+00
 E= -2905.10532568854     Delta-E=       -0.000000007445 Rises=F Damp=F
 DIIS: error= 1.87D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10532568854     IErMin=15 ErrMin= 1.87D-06
 ErrMax= 1.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.277D-04-0.560D-03 0.427D-03 0.365D-02 0.706D-02 0.356D-02
 Coeff-Com: -0.174D-01-0.436D-01 0.340D-01 0.596D-01 0.526D-01-0.380D+00
 Coeff-Com: -0.949D+00 0.447D+00 0.178D+01
 Coeff:      0.277D-04-0.560D-03 0.427D-03 0.365D-02 0.706D-02 0.356D-02
 Coeff:     -0.174D-01-0.436D-01 0.340D-01 0.596D-01 0.526D-01-0.380D+00
 Coeff:     -0.949D+00 0.447D+00 0.178D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.89D-07 MaxDP=5.37D-05 DE=-7.45D-09 OVMax= 1.16D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.58D-07    CP:  9.74D-01  1.02D+00  1.13D+00  1.02D+00  1.21D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.16D+00  1.43D+00  2.90D+00  3.00D+00  2.21D+00
 E= -2905.10532569657     Delta-E=       -0.000000008035 Rises=F Damp=F
 DIIS: error= 9.70D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10532569657     IErMin=16 ErrMin= 9.70D-07
 ErrMax= 9.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 1.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-05 0.234D-03-0.580D-03-0.308D-02-0.358D-03 0.139D-01
 Coeff-Com:  0.170D-01-0.118D-01-0.362D-01-0.196D-02 0.150D+00 0.132D+00
 Coeff-Com: -0.357D+00-0.617D+00 0.434D+00 0.128D+01
 Coeff:     -0.256D-05 0.234D-03-0.580D-03-0.308D-02-0.358D-03 0.139D-01
 Coeff:      0.170D-01-0.118D-01-0.362D-01-0.196D-02 0.150D+00 0.132D+00
 Coeff:     -0.357D+00-0.617D+00 0.434D+00 0.128D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=6.18D-05 DE=-8.04D-09 OVMax= 7.51D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.38D-07    CP:  9.74D-01  1.02D+00  1.13D+00  1.02D+00  1.21D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.16D+00  1.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00
 E= -2905.10532569874     Delta-E=       -0.000000002173 Rises=F Damp=F
 DIIS: error= 3.22D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10532569874     IErMin=17 ErrMin= 3.22D-07
 ErrMax= 3.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 4.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.758D-05 0.223D-03-0.329D-03-0.206D-02-0.166D-02 0.417D-02
 Coeff-Com:  0.112D-01 0.494D-02-0.214D-01-0.146D-01 0.427D-01 0.139D+00
 Coeff-Com:  0.945D-01-0.322D+00-0.263D+00 0.426D+00 0.902D+00
 Coeff:     -0.758D-05 0.223D-03-0.329D-03-0.206D-02-0.166D-02 0.417D-02
 Coeff:      0.112D-01 0.494D-02-0.214D-01-0.146D-01 0.427D-01 0.139D+00
 Coeff:      0.945D-01-0.322D+00-0.263D+00 0.426D+00 0.902D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.97D-08 MaxDP=1.97D-05 DE=-2.17D-09 OVMax= 2.08D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.79D-08    CP:  9.74D-01  1.02D+00  1.13D+00  1.02D+00  1.21D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.16D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  1.25D+00
 E= -2905.10532569896     Delta-E=       -0.000000000213 Rises=F Damp=F
 DIIS: error= 1.44D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10532569896     IErMin=18 ErrMin= 1.44D-07
 ErrMax= 1.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 1.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.504D-06-0.574D-04 0.143D-03 0.757D-03 0.157D-03-0.366D-02
 Coeff-Com: -0.387D-02 0.268D-02 0.922D-02 0.413D-03-0.394D-01-0.270D-01
 Coeff-Com:  0.110D+00 0.159D+00-0.147D+00-0.362D+00 0.749D-01 0.123D+01
 Coeff:      0.504D-06-0.574D-04 0.143D-03 0.757D-03 0.157D-03-0.366D-02
 Coeff:     -0.387D-02 0.268D-02 0.922D-02 0.413D-03-0.394D-01-0.270D-01
 Coeff:      0.110D+00 0.159D+00-0.147D+00-0.362D+00 0.749D-01 0.123D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.49D-08 MaxDP=1.97D-05 DE=-2.13D-10 OVMax= 8.25D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.98D-08    CP:  9.74D-01  1.02D+00  1.13D+00  1.02D+00  1.21D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.16D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00  1.37D+00  1.67D+00
 E= -2905.10532569905     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 7.06D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10532569905     IErMin=19 ErrMin= 7.06D-08
 ErrMax= 7.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-12 BMatP= 2.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-05-0.427D-04 0.666D-04 0.403D-03 0.307D-03-0.978D-03
 Coeff-Com: -0.200D-02-0.110D-02 0.451D-02 0.264D-02-0.875D-02-0.302D-01
 Coeff-Com: -0.208D-01 0.680D-01 0.617D-01-0.881D-01-0.215D+00-0.271D-01
 Coeff-Com:  0.126D+01
 Coeff:      0.138D-05-0.427D-04 0.666D-04 0.403D-03 0.307D-03-0.978D-03
 Coeff:     -0.200D-02-0.110D-02 0.451D-02 0.264D-02-0.875D-02-0.302D-01
 Coeff:     -0.208D-01 0.680D-01 0.617D-01-0.881D-01-0.215D+00-0.271D-01
 Coeff:      0.126D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.59D-08 MaxDP=1.15D-05 DE=-9.55D-11 OVMax= 2.70D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  9.74D-01  1.02D+00  1.13D+00  1.02D+00  1.21D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.16D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.23D+00  1.42D+00  2.03D+00  1.60D+00
 E= -2905.10532569903     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 5.00D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10532569905     IErMin=20 ErrMin= 5.00D-08
 ErrMax= 5.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 5.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.446D-06-0.563D-05-0.735D-06 0.183D-04 0.590D-04 0.363D-03
 Coeff-Com: -0.227D-03-0.622D-03-0.120D-03 0.805D-03 0.399D-02-0.535D-02
 Coeff-Com: -0.274D-01-0.795D-02 0.478D-01 0.436D-01-0.817D-01-0.255D+00
 Coeff-Com:  0.375D+00 0.907D+00
 Coeff:      0.446D-06-0.563D-05-0.735D-06 0.183D-04 0.590D-04 0.363D-03
 Coeff:     -0.227D-03-0.622D-03-0.120D-03 0.805D-03 0.399D-02-0.535D-02
 Coeff:     -0.274D-01-0.795D-02 0.478D-01 0.436D-01-0.817D-01-0.255D+00
 Coeff:      0.375D+00 0.907D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=4.94D-06 DE= 2.00D-11 OVMax= 1.08D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10532569913     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 4.65D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10532569913     IErMin=20 ErrMin= 4.65D-08
 ErrMax= 4.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-13 BMatP= 2.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.684D-05-0.151D-04-0.812D-04-0.658D-04 0.327D-03 0.255D-03
 Coeff-Com:  0.307D-03-0.111D-02-0.453D-03 0.251D-02 0.710D-02 0.219D-02
 Coeff-Com: -0.186D-01-0.114D-01 0.299D-01 0.513D-01-0.343D-01-0.308D+00
 Coeff-Com:  0.141D+00 0.114D+01
 Coeff:      0.684D-05-0.151D-04-0.812D-04-0.658D-04 0.327D-03 0.255D-03
 Coeff:      0.307D-03-0.111D-02-0.453D-03 0.251D-02 0.710D-02 0.219D-02
 Coeff:     -0.186D-01-0.114D-01 0.299D-01 0.513D-01-0.343D-01-0.308D+00
 Coeff:      0.141D+00 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=2.24D-06 DE=-9.37D-11 OVMax= 9.34D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.00D-08    CP:  1.00D+00
 E= -2905.10532569905     Delta-E=        0.000000000079 Rises=F Damp=F
 DIIS: error= 4.17D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10532569913     IErMin=20 ErrMin= 4.17D-08
 ErrMax= 4.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-13 BMatP= 8.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-05 0.673D-05-0.118D-04-0.175D-03 0.292D-04 0.163D-03
 Coeff-Com:  0.228D-03-0.204D-03-0.174D-02 0.109D-02 0.863D-02 0.592D-02
 Coeff-Com: -0.149D-01-0.192D-01 0.188D-01 0.855D-01-0.660D-01-0.327D+00
 Coeff-Com: -0.167D+00 0.148D+01
 Coeff:      0.237D-05 0.673D-05-0.118D-04-0.175D-03 0.292D-04 0.163D-03
 Coeff:      0.228D-03-0.204D-03-0.174D-02 0.109D-02 0.863D-02 0.592D-02
 Coeff:     -0.149D-01-0.192D-01 0.188D-01 0.855D-01-0.660D-01-0.327D+00
 Coeff:     -0.167D+00 0.148D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.65D-09 MaxDP=9.98D-07 DE= 7.91D-11 OVMax= 8.21D-07

 Error on total polarization charges =  0.01660
 SCF Done:  E(UBHandHLYP) =  -2905.10532570     A.U. after   22 cycles
            NFock= 22  Conv=0.46D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900718851824D+03 PE=-1.120274062061D+04 EE= 3.232655178952D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sat Jul 24 13:50:53 2021, MaxMem=  4294967296 cpu:     10130.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10938326D+03


 **** Warning!!: The largest beta MO coefficient is  0.11301905D+03

 Leave Link  801 at Sat Jul 24 13:50:53 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 13:50:55 2021, MaxMem=  4294967296 cpu:        23.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 13:50:55 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 14:05:18 2021, MaxMem=  4294967296 cpu:     13765.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.67D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.28D+01 4.76D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.32D-01 1.62D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.46D-03 7.85D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.40D-05 7.27D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.61D-07 4.95D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.02D-09 4.84D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.42D-11 3.97D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.11D-13 3.31D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.10D-15 5.04D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.62D-16 1.50D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.46 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 15:33:07 2021, MaxMem=  4294967296 cpu:     84062.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Sat Jul 24 15:33:28 2021, MaxMem=  4294967296 cpu:       315.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 15:33:28 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 15:43:19 2021, MaxMem=  4294967296 cpu:      9445.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.25661014D+00 3.45032129D+00-9.82486428D-01
 Polarizability= 2.39946279D+02 6.45810235D+00 2.16972615D+02
                 7.48465302D+00-2.69999359D+00 1.95472128D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000112710    0.000086258    0.000016194
      2        6          -0.000062215    0.000007340   -0.000049521
      3        6          -0.000004269   -0.000026870   -0.000012481
      4        1           0.000014228    0.000015277   -0.000017254
      5        1          -0.000012527   -0.000011887   -0.000009662
      6        1           0.000004822   -0.000038201   -0.000001722
      7        6          -0.000010954    0.000022651    0.000100479
      8        1          -0.000025556    0.000048243   -0.000005447
      9        1           0.000022261    0.000012230    0.000004516
     10        1           0.000001547    0.000006391    0.000002070
     11        6           0.000345327    0.000238476   -0.000078424
     12        8           0.000004469   -0.000054087    0.000060343
     13        7          -0.000063849    0.000016616    0.000091949
     14        1           0.000131912   -0.000177252    0.000021610
     15        1          -0.000052376   -0.000142970    0.000033337
     16       29           0.000132187   -0.000041331   -0.000203958
     17        1           0.000008208    0.000040543    0.000008647
     18        1           0.000016643    0.000087656   -0.000080474
     19        1           0.000000175    0.000055095   -0.000041411
     20        6          -0.000052605    0.000041831    0.000032625
     21        6           0.000052260    0.000058270   -0.000042513
     22        1           0.000033660    0.000028196   -0.000007020
     23        6           0.000112401   -0.000034374   -0.000041568
     24        1           0.000025785    0.000016815    0.000044962
     25        8          -0.000303052    0.000015713    0.000066242
     26        6          -0.000364699   -0.000008244   -0.000241168
     27        1          -0.000003227    0.000010507   -0.000004312
     28        7           0.000361352   -0.000158468    0.000034106
     29        6           0.000492007    0.000037739    0.000107489
     30        8          -0.000300924   -0.000129318   -0.000155361
     31        1          -0.000028342   -0.000070383   -0.000053900
     32        1           0.000002813    0.000048313    0.000021164
     33       17          -0.000256762    0.000093164    0.000085926
     34        1           0.000091186    0.000018622    0.000028642
     35        1          -0.000000409    0.000006439   -0.000020059
     36        8          -0.000043438   -0.000041273   -0.000033974
     37        1          -0.000021579   -0.000059199    0.000048084
     38        1           0.000020967   -0.000059541    0.000342238
     39        1          -0.000137886   -0.000057250    0.000053896
     40        1          -0.000016831    0.000098263   -0.000104288
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000492007 RMS     0.000113594
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 15:43:20 2021, MaxMem=  4294967296 cpu:        11.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000877401 RMS     0.000128881
 Search for a local minimum.
 Step number  10 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12888D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.10D-04 DEPred=-3.80D-04 R= 8.16D-01
 TightC=F SS=  1.41D+00  RLast= 3.32D-01 DXNew= 1.2000D+00 9.9703D-01
 Trust test= 8.16D-01 RLast= 3.32D-01 DXMaxT set to 9.97D-01
 ITU=  1  0  0  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00044   0.00072   0.00119   0.00181   0.00229
     Eigenvalues ---    0.00281   0.00304   0.00338   0.00378   0.00397
     Eigenvalues ---    0.00715   0.01193   0.01777   0.01975   0.02016
     Eigenvalues ---    0.02557   0.03553   0.03657   0.03684   0.03788
     Eigenvalues ---    0.03966   0.04145   0.04333   0.04360   0.04418
     Eigenvalues ---    0.04510   0.04656   0.04719   0.04741   0.04751
     Eigenvalues ---    0.04822   0.04873   0.04897   0.04926   0.05022
     Eigenvalues ---    0.05089   0.05193   0.05358   0.05540   0.05854
     Eigenvalues ---    0.05935   0.06063   0.06356   0.06694   0.07890
     Eigenvalues ---    0.08615   0.09085   0.09498   0.11034   0.11727
     Eigenvalues ---    0.12697   0.12712   0.13074   0.13124   0.13755
     Eigenvalues ---    0.13859   0.14450   0.14647   0.15042   0.15138
     Eigenvalues ---    0.15740   0.15891   0.16079   0.16167   0.17411
     Eigenvalues ---    0.18578   0.19060   0.19300   0.19679   0.20080
     Eigenvalues ---    0.21386   0.21777   0.25697   0.25772   0.26257
     Eigenvalues ---    0.27906   0.28815   0.29579   0.30932   0.31572
     Eigenvalues ---    0.31803   0.32592   0.33808   0.34372   0.34874
     Eigenvalues ---    0.34926   0.35027   0.35033   0.35166   0.35245
     Eigenvalues ---    0.35310   0.35568   0.35613   0.35639   0.36003
     Eigenvalues ---    0.36164   0.36301   0.36355   0.36494   0.36741
     Eigenvalues ---    0.38484   0.41848   0.46917   0.47077   0.47740
     Eigenvalues ---    0.47896   0.48889   0.50962   0.54997   0.55076
     Eigenvalues ---    0.72101   0.86270   0.87911   1.21227
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9
 RFO step:  Lambda=-1.14235704D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.10D-04 SmlDif=  1.00D-05
 RMS Error=  0.6746587076D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.91783    0.08217
 Iteration  1 RMS(Cart)=  0.04375623 RMS(Int)=  0.00036743
 Iteration  2 RMS(Cart)=  0.00098031 RMS(Int)=  0.00001736
 Iteration  3 RMS(Cart)=  0.00000036 RMS(Int)=  0.00001736
 ITry= 1 IFail=0 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 9.97D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92291   0.00001  -0.00015  -0.00061  -0.00076   2.92215
    R2        2.85551   0.00024   0.00008   0.00075   0.00083   2.85634
    R3        2.78941   0.00003   0.00010   0.00072   0.00082   2.79023
    R4        2.04973   0.00002   0.00004   0.00001   0.00005   2.04978
    R5        2.88124  -0.00006  -0.00002   0.00046   0.00044   2.88168
    R6        2.88532  -0.00004  -0.00006  -0.00020  -0.00025   2.88507
    R7        2.05525   0.00007  -0.00002  -0.00010  -0.00012   2.05513
    R8        2.04897   0.00002   0.00001  -0.00017  -0.00016   2.04881
    R9        2.04964   0.00001   0.00000  -0.00011  -0.00011   2.04954
   R10        2.05285  -0.00001   0.00000   0.00026   0.00026   2.05311
   R11        2.05138  -0.00005   0.00001  -0.00038  -0.00037   2.05101
   R12        2.05357  -0.00001   0.00001  -0.00008  -0.00006   2.05350
   R13        2.04970  -0.00001   0.00000   0.00001   0.00001   2.04971
   R14        2.28527   0.00002   0.00003  -0.00061  -0.00058   2.28468
   R15        2.46579  -0.00004  -0.00006   0.00035   0.00029   2.46607
   R16        1.90363   0.00006   0.00003  -0.00007  -0.00004   1.90359
   R17        1.90798   0.00004   0.00002   0.00018   0.00020   1.90818
   R18        3.83928  -0.00022   0.00010  -0.00185  -0.00175   3.83753
   R19        3.82319  -0.00007   0.00058  -0.00254  -0.00196   3.82122
   R20        4.31768   0.00014  -0.00015   0.00001  -0.00014   4.31754
   R21        2.05660  -0.00003  -0.00010   0.00012   0.00002   2.05662
   R22        2.04900  -0.00010  -0.00003  -0.00030  -0.00033   2.04867
   R23        2.05505   0.00004  -0.00001   0.00036   0.00035   2.05540
   R24        2.88589   0.00001  -0.00017   0.00081   0.00064   2.88653
   R25        2.04952   0.00000   0.00000  -0.00010  -0.00009   2.04942
   R26        2.88651   0.00010   0.00006   0.00002   0.00007   2.88658
   R27        2.91912   0.00019   0.00016  -0.00100  -0.00083   2.91829
   R28        2.05512   0.00002   0.00001   0.00008   0.00010   2.05522
   R29        2.04257  -0.00006   0.00009  -0.00064  -0.00055   2.04201
   R30        2.05036   0.00001   0.00001   0.00000   0.00001   2.05037
   R31        2.45361  -0.00021  -0.00009  -0.00078  -0.00087   2.45274
   R32        1.81643   0.00009   0.00000   0.00021   0.00021   1.81664
   R33        2.78538  -0.00014  -0.00012  -0.00042  -0.00055   2.78483
   R34        2.86545   0.00015  -0.00006   0.00053   0.00047   2.86592
   R35        2.05776  -0.00020  -0.00013  -0.00027  -0.00040   2.05736
   R36        1.90862   0.00002   0.00006  -0.00002   0.00004   1.90866
   R37        1.90469   0.00003  -0.00001  -0.00018  -0.00019   1.90450
   R38        2.29435   0.00031   0.00008   0.00083   0.00090   2.29525
   R39        1.81555  -0.00006   0.00002  -0.00008  -0.00006   1.81549
    A1        1.95503   0.00001  -0.00004  -0.00708  -0.00712   1.94791
    A2        1.92914   0.00006   0.00036   0.00306   0.00342   1.93256
    A3        1.90174  -0.00001   0.00009   0.00105   0.00114   1.90288
    A4        1.86436  -0.00017  -0.00032  -0.00055  -0.00087   1.86349
    A5        1.88245   0.00006   0.00004   0.00320   0.00324   1.88569
    A6        1.93065   0.00004  -0.00015   0.00029   0.00013   1.93078
    A7        1.97445  -0.00001  -0.00017  -0.00539  -0.00556   1.96890
    A8        1.91710   0.00009  -0.00010   0.00398   0.00387   1.92097
    A9        1.86302  -0.00006   0.00000   0.00154   0.00154   1.86456
   A10        1.91784  -0.00008   0.00009  -0.00109  -0.00099   1.91685
   A11        1.89110   0.00005   0.00006   0.00202   0.00208   1.89317
   A12        1.89807   0.00000   0.00013  -0.00090  -0.00077   1.89730
   A13        1.96469   0.00001  -0.00002   0.00073   0.00071   1.96539
   A14        1.90285  -0.00001   0.00007   0.00062   0.00069   1.90354
   A15        1.94499  -0.00005   0.00001  -0.00114  -0.00113   1.94385
   A16        1.87608   0.00001   0.00001   0.00015   0.00016   1.87625
   A17        1.88861   0.00002  -0.00002  -0.00026  -0.00027   1.88834
   A18        1.88372   0.00001  -0.00005  -0.00010  -0.00014   1.88358
   A19        1.98050   0.00001  -0.00016   0.00121   0.00105   1.98155
   A20        1.93070  -0.00004  -0.00004   0.00146   0.00142   1.93212
   A21        1.91228   0.00001   0.00012  -0.00158  -0.00146   1.91081
   A22        1.88337   0.00001  -0.00003   0.00096   0.00092   1.88430
   A23        1.86755   0.00000   0.00010  -0.00186  -0.00176   1.86580
   A24        1.88617   0.00001   0.00003  -0.00034  -0.00031   1.88586
   A25        2.14140  -0.00007  -0.00021  -0.00126  -0.00147   2.13993
   A26        1.99258  -0.00004   0.00015   0.00020   0.00035   1.99293
   A27        2.14920   0.00011   0.00007   0.00106   0.00112   2.15032
   A28        1.92117   0.00047   0.00079   0.00029   0.00106   1.92223
   A29        1.92079   0.00022  -0.00060  -0.00054  -0.00109   1.91970
   A30        1.98279  -0.00088  -0.00065  -0.00242  -0.00306   1.97973
   A31        1.85529  -0.00026  -0.00033  -0.00174  -0.00208   1.85320
   A32        1.90632   0.00017   0.00115  -0.00090   0.00025   1.90657
   A33        1.87261   0.00030  -0.00038   0.00543   0.00504   1.87766
   A34        1.69214  -0.00031   0.00062  -0.00324  -0.00265   1.68949
   A35        1.65594   0.00039   0.00159  -0.00012   0.00145   1.65739
   A36        1.89222   0.00000   0.00011  -0.00001   0.00009   1.89231
   A37        1.97610   0.00002  -0.00045   0.00063   0.00018   1.97627
   A38        1.86936   0.00000   0.00013   0.00016   0.00029   1.86966
   A39        1.94027  -0.00004   0.00019  -0.00135  -0.00116   1.93912
   A40        1.87812   0.00000   0.00000   0.00003   0.00003   1.87815
   A41        1.90403   0.00001   0.00004   0.00057   0.00061   1.90464
   A42        1.88916   0.00012  -0.00015   0.00066   0.00051   1.88967
   A43        1.90226  -0.00005  -0.00030   0.00058   0.00028   1.90254
   A44        1.88351  -0.00003   0.00033  -0.00025   0.00007   1.88357
   A45        1.90364  -0.00017   0.00037  -0.00201  -0.00163   1.90201
   A46        1.94011  -0.00016   0.00028  -0.00529  -0.00501   1.93510
   A47        1.94396   0.00028  -0.00055   0.00630   0.00575   1.94971
   A48        1.92395   0.00002   0.00006   0.00099   0.00106   1.92500
   A49        1.96897   0.00003  -0.00021   0.00133   0.00112   1.97009
   A50        1.91016  -0.00001   0.00012  -0.00193  -0.00181   1.90834
   A51        1.89212  -0.00001   0.00002   0.00028   0.00030   1.89243
   A52        1.88052  -0.00004  -0.00003  -0.00098  -0.00101   1.87951
   A53        1.88569   0.00000   0.00004   0.00021   0.00025   1.88594
   A54        1.92488   0.00001   0.00010  -0.00014  -0.00004   1.92484
   A55        2.00647   0.00001   0.00109  -0.00515  -0.00406   2.00240
   A56        2.01332   0.00030  -0.00033   0.00796   0.00763   2.02095
   A57        1.89471  -0.00013  -0.00087   0.00027  -0.00062   1.89409
   A58        1.84358  -0.00017   0.00014  -0.00104  -0.00088   1.84269
   A59        1.86493  -0.00007  -0.00047  -0.00178  -0.00226   1.86266
   A60        1.82749   0.00003   0.00038  -0.00051  -0.00014   1.82735
   A61        1.98051  -0.00029  -0.00115  -0.00378  -0.00489   1.97562
   A62        1.84039   0.00002   0.00292   0.00607   0.00897   1.84936
   A63        1.93396   0.00007  -0.00200  -0.00391  -0.00594   1.92801
   A64        1.92772   0.00025   0.00091   0.00109   0.00201   1.92972
   A65        1.92640  -0.00001  -0.00084  -0.00002  -0.00076   1.92563
   A66        1.84857  -0.00002   0.00036   0.00117   0.00146   1.85002
   A67        2.02877   0.00025   0.00001   0.00239   0.00241   2.03117
   A68        2.13206  -0.00027   0.00007  -0.00132  -0.00125   2.13081
   A69        2.12199   0.00002  -0.00009  -0.00116  -0.00125   2.12074
   A70        1.92587  -0.00008   0.00004  -0.00046  -0.00042   1.92545
   A71        3.34808   0.00008   0.00221  -0.00335  -0.00120   3.34688
   A72        3.12033   0.00047   0.00457   0.01198   0.01652   3.13685
    D1        0.82352   0.00012   0.00014   0.03686   0.03701   0.86053
    D2        2.97346   0.00008   0.00006   0.03459   0.03465   3.00811
    D3       -1.25480   0.00010   0.00016   0.03651   0.03667  -1.21813
    D4        2.90037  -0.00005  -0.00005   0.03360   0.03355   2.93392
    D5       -1.23288  -0.00009  -0.00013   0.03133   0.03119  -1.20169
    D6        0.82205  -0.00007  -0.00003   0.03324   0.03321   0.85526
    D7       -1.25781   0.00004   0.00006   0.03659   0.03664  -1.22117
    D8        0.89213   0.00000  -0.00003   0.03432   0.03429   0.92641
    D9        2.94705   0.00002   0.00008   0.03623   0.03631   2.98336
   D10        1.63316  -0.00004  -0.00085  -0.02293  -0.02378   1.60938
   D11       -1.50911   0.00000  -0.00080  -0.01926  -0.02006  -1.52917
   D12       -0.48150  -0.00001  -0.00107  -0.02211  -0.02318  -0.50468
   D13        2.65941   0.00002  -0.00102  -0.01844  -0.01946   2.63995
   D14       -2.55738   0.00000  -0.00074  -0.02383  -0.02457  -2.58195
   D15        0.58353   0.00004  -0.00069  -0.02016  -0.02085   0.56268
   D16        0.53988   0.00000   0.00355   0.02134   0.02489   0.56478
   D17        2.57913   0.00010   0.00326   0.01908   0.02234   2.60147
   D18       -1.60405   0.00005   0.00192   0.02403   0.02595  -1.57810
   D19        2.67091  -0.00006   0.00351   0.01415   0.01766   2.68858
   D20       -1.57303   0.00004   0.00322   0.01189   0.01511  -1.55792
   D21        0.52698  -0.00001   0.00188   0.01684   0.01873   0.54570
   D22       -1.56798  -0.00007   0.00330   0.01781   0.02110  -1.54688
   D23        0.47126   0.00003   0.00301   0.01555   0.01855   0.48981
   D24        2.57127  -0.00002   0.00166   0.02050   0.02217   2.59343
   D25       -1.12549   0.00004   0.00042  -0.00367  -0.00325  -1.12874
   D26        3.07755   0.00002   0.00038  -0.00474  -0.00436   3.07319
   D27        1.00011   0.00004   0.00039  -0.00431  -0.00392   0.99618
   D28        3.00817  -0.00002   0.00061  -0.00420  -0.00359   3.00457
   D29        0.92802  -0.00004   0.00057  -0.00527  -0.00470   0.92331
   D30       -1.14942  -0.00002   0.00058  -0.00484  -0.00427  -1.15369
   D31        0.93656   0.00000   0.00036  -0.00368  -0.00332   0.93323
   D32       -1.14359  -0.00002   0.00032  -0.00475  -0.00443  -1.14802
   D33        3.06215   0.00000   0.00033  -0.00433  -0.00400   3.05816
   D34        0.98733  -0.00001   0.00011   0.02074   0.02085   1.00818
   D35       -1.13221   0.00000   0.00029   0.01756   0.01785  -1.11437
   D36        3.07330   0.00000   0.00021   0.01806   0.01827   3.09158
   D37       -3.11299  -0.00001  -0.00012   0.01591   0.01579  -3.09721
   D38        1.05065   0.00000   0.00007   0.01272   0.01279   1.06343
   D39       -1.02702   0.00000  -0.00002   0.01323   0.01321  -1.01381
   D40       -1.04568   0.00000   0.00009   0.01718   0.01727  -1.02841
   D41        3.11796   0.00001   0.00027   0.01400   0.01427   3.13223
   D42        1.04029   0.00001   0.00019   0.01451   0.01470   1.05498
   D43        3.10761  -0.00005   0.00022  -0.00476  -0.00455   3.10306
   D44       -0.03467  -0.00001   0.00026  -0.00107  -0.00081  -0.03547
   D45        1.76341  -0.00001  -0.00226  -0.01270  -0.01497   1.74844
   D46       -0.38867  -0.00014  -0.00370  -0.01070  -0.01438  -0.40305
   D47       -2.39277  -0.00008  -0.00369  -0.01108  -0.01474  -2.40751
   D48       -1.48733   0.00021   0.00076   0.02654   0.02737  -1.45996
   D49        2.70858  -0.00005  -0.00224   0.02247   0.02029   2.72887
   D50        0.65255  -0.00009  -0.00387   0.02090   0.01699   0.66954
   D51        2.57951   0.00027  -0.00031   0.03245   0.03218   2.61168
   D52        0.49222   0.00002  -0.00330   0.02837   0.02510   0.51732
   D53       -1.56381  -0.00003  -0.00494   0.02681   0.02179  -1.54201
   D54        0.57893   0.00019  -0.00128   0.02877   0.02750   0.60643
   D55       -1.50835  -0.00007  -0.00428   0.02470   0.02042  -1.48793
   D56        2.71881  -0.00011  -0.00591   0.02313   0.01712   2.73592
   D57        2.98652   0.00025   0.00215   0.04019   0.04232   3.02884
   D58        0.87449   0.00010  -0.00029   0.03697   0.03667   0.91116
   D59       -1.11804   0.00008  -0.00129   0.03417   0.03296  -1.08508
   D60       -0.94528  -0.00003   0.00012  -0.00463  -0.00451  -0.94979
   D61       -3.01272   0.00005   0.00035  -0.00457  -0.00422  -3.01694
   D62        1.12037  -0.00008   0.00060  -0.00762  -0.00702   1.11335
   D63       -3.08035  -0.00003   0.00017  -0.00406  -0.00389  -3.08424
   D64        1.13540   0.00005   0.00040  -0.00400  -0.00360   1.13180
   D65       -1.01469  -0.00007   0.00065  -0.00705  -0.00641  -1.02110
   D66        1.13443  -0.00001   0.00003  -0.00364  -0.00361   1.13082
   D67       -0.93301   0.00007   0.00026  -0.00358  -0.00332  -0.93633
   D68       -3.08310  -0.00006   0.00051  -0.00663  -0.00612  -3.08923
   D69       -3.10298   0.00004   0.00117  -0.01736  -0.01619  -3.11917
   D70        1.06231   0.00002   0.00124  -0.01935  -0.01811   1.04420
   D71       -1.03765   0.00000   0.00124  -0.01914  -0.01790  -1.05555
   D72       -1.04376   0.00007   0.00104  -0.01739  -0.01635  -1.06011
   D73        3.12153   0.00004   0.00111  -0.01938  -0.01828   3.10326
   D74        1.02157   0.00003   0.00111  -0.01917  -0.01806   1.00351
   D75        1.10403  -0.00006   0.00129  -0.02127  -0.01998   1.08405
   D76       -1.01386  -0.00009   0.00135  -0.02326  -0.02190  -1.03577
   D77       -3.11383  -0.00011   0.00136  -0.02305  -0.02169  -3.13552
   D78        1.39551   0.00002   0.00552  -0.03559  -0.03008   1.36543
   D79       -0.75697  -0.00001   0.00465  -0.03655  -0.03190  -0.78887
   D80       -2.80065  -0.00015   0.00498  -0.04102  -0.03604  -2.83669
   D81       -0.67355  -0.00002   0.00533  -0.03317  -0.02785  -0.70141
   D82       -2.82603  -0.00006   0.00446  -0.03413  -0.02968  -2.85571
   D83        1.41348  -0.00020   0.00479  -0.03860  -0.03382   1.37966
   D84       -2.80034   0.00011   0.00503  -0.03129  -0.02626  -2.82660
   D85        1.33037   0.00007   0.00416  -0.03225  -0.02808   1.30229
   D86       -0.71331  -0.00006   0.00449  -0.03672  -0.03222  -0.74553
   D87       -3.10061   0.00008   0.00012   0.00287   0.00299  -3.09762
   D88        0.01225  -0.00006   0.00004  -0.00067  -0.00063   0.01162
   D89       -2.72793  -0.00023  -0.00660  -0.01337  -0.01995  -2.74788
   D90       -0.66575  -0.00022  -0.00299  -0.00738  -0.01037  -0.67612
   D91        1.37257  -0.00010  -0.00252  -0.00530  -0.00783   1.36474
   D92       -0.48749   0.00004  -0.00612  -0.00745  -0.01355  -0.50104
   D93        1.57468   0.00005  -0.00251  -0.00145  -0.00397   1.57072
   D94       -2.67018   0.00017  -0.00204   0.00063  -0.00143  -2.67161
   D95        1.45179  -0.00002  -0.00582  -0.00922  -0.01503   1.43676
   D96       -2.76922  -0.00002  -0.00222  -0.00322  -0.00544  -2.77466
   D97       -0.73090   0.00010  -0.00175  -0.00114  -0.00290  -0.73380
   D98       -0.62940  -0.00006   0.00452  -0.00686  -0.00234  -0.63174
   D99        2.54075   0.00008   0.00459  -0.00333   0.00126   2.54201
   D100      -2.86575  -0.00015   0.00320  -0.00498  -0.00179  -2.86754
   D101       0.30440  -0.00001   0.00327  -0.00146   0.00181   0.30621
   D102       1.45179  -0.00002   0.00351  -0.00237   0.00114   1.45293
   D103      -1.66125   0.00012   0.00358   0.00115   0.00474  -1.65651
         Item               Value     Threshold  Converged?
 Maximum Force            0.000877     0.000450     NO 
 RMS     Force            0.000129     0.000300     YES
 Maximum Displacement     0.166260     0.001800     NO 
 RMS     Displacement     0.043916     0.001200     NO 
 Predicted change in Energy=-4.585530D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 15:43:20 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.722913   -0.623462   -0.679702
      2          6           0       -3.764247   -0.322594    0.423136
      3          6           0       -4.583788    0.930964    0.136205
      4          1           0       -3.980459    1.831763    0.133285
      5          1           0       -5.337496    1.045726    0.907595
      6          1           0       -5.093031    0.860646   -0.820937
      7          6           0       -4.694761   -1.519169    0.605342
      8          1           0       -4.174836   -2.438202    0.856409
      9          1           0       -5.272969   -1.697118   -0.297352
     10          1           0       -5.388396   -1.318077    1.414611
     11          6           0       -1.902833    0.599915   -1.019534
     12          8           0       -0.849606    0.848609   -0.480507
     13          7           0       -1.773461   -1.662087   -0.232571
     14          1           0       -2.234721   -2.311058    0.384523
     15          1           0       -1.456024   -2.203264   -1.023768
     16         29           0       -0.130920   -0.909409    0.694478
     17          1           0        4.404984   -0.737030    0.543970
     18          1           0        3.801983    0.500974    2.602886
     19          1           0        3.815462    2.018989    1.709008
     20          6           0        4.233169    1.015630    1.751706
     21          6           0        4.024313    0.276316    0.431475
     22          1           0        4.466508    2.009698   -0.780296
     23          6           0        4.815343    0.985971   -0.665776
     24          1           0        4.742112    0.490986   -1.623532
     25          8           0        2.996501   -0.994750   -1.945503
     26          6           0        2.522412    0.183904    0.084214
     27          1           0        5.296723    1.110794    1.941321
     28          7           0        1.640471   -0.095264    1.231363
     29          6           0        2.151257   -0.838072   -0.973058
     30          8           0        1.102333   -1.448573   -0.925275
     31          1           0        2.657923   -1.630445   -2.582214
     32          1           0        5.863003    1.024020   -0.386119
     33         17           0       -0.826292   -1.299178    2.835642
     34          1           0       -3.209917   -0.168107    1.345942
     35          1           0       -3.241089   -0.940777   -1.578238
     36          8           0       -2.432406    1.360236   -1.938478
     37          1           0       -1.884965    2.135806   -2.086037
     38          1           0        2.203954    1.138752   -0.330684
     39          1           0        2.072731   -0.759142    1.857906
     40          1           0        1.493829    0.742348    1.772283
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546334   0.000000
     3  C    2.558281   1.524921   0.000000
     4  H    2.875847   2.184494   1.084183   0.000000
     5  H    3.484500   2.140587   1.084568   1.748988   0.000000
     6  H    2.799997   2.171046   1.086460   1.758245   1.755517
     7  C    2.518296   1.526711   2.497110   3.458585   2.661418
     8  H    2.785858   2.198206   3.469470   4.335123   3.673166
     9  H    2.793155   2.164408   2.751319   3.782728   2.996540
    10  H    3.460266   2.147526   2.709225   3.680431   2.418102
    11  C    1.511512   2.529265   2.938171   2.676373   3.963519
    12  O    2.390806   3.268550   3.785662   3.338499   4.701791
    13  N    1.476526   2.487453   3.841595   4.148696   4.618936
    14  H    2.053993   2.508970   4.011295   4.502631   4.600958
    15  H    2.054060   3.310339   4.577317   4.898263   5.417741
    16  Cu   2.947637   3.690399   4.850431   4.758982   5.565645
    17  H    7.233063   8.180629   9.151312   8.779693   9.910921
    18  H    7.390129   7.916907   8.751604   8.272625   9.311329
    19  H    7.445726   8.036695   8.614228   7.955774   9.239380
    20  C    7.548870   8.216727   8.964136   8.411245   9.607864
    21  C    6.897055   7.811557   8.638006   8.159945   9.405432
    22  H    7.657116   8.639049   9.160322   8.498091   9.994834
    23  C    7.708163   8.746853   9.433444   8.872429  10.274201
    24  H    7.606537   8.786859   9.500667   8.998185  10.407345
    25  O    5.869566   7.195134   8.093372   7.809513   9.042080
    26  C    5.361795   6.316129   7.145550   6.708590   7.949770
    27  H    8.613477   9.298423  10.045661   9.479182  10.684542
    28  N    4.792733   5.469542   6.402650   6.042687   7.078044
    29  C    4.887704   6.099858   7.051297   6.778640   7.947765
    30  O    3.920921   5.173939   6.254672   6.141330   7.145092
    31  H    5.795426   7.210192   8.148191   7.964229   9.125096
    32  H    8.747476   9.754599  10.460255   9.890195  11.274987
    33  Cl   4.051100   3.924982   5.136075   5.201374   5.437545
    34  H    2.132547   1.087529   2.135168   2.462468   2.488399
    35  H    1.084695   2.159015   2.871511   3.341102   3.810575
    36  O    2.367270   3.191072   3.019442   2.628880   4.079043
    37  H    3.208347   3.983890   3.697790   3.067398   4.697880
    38  H    5.244161   6.190573   6.806953   6.240392   7.643000
    39  H    5.427345   6.026563   7.080252   6.806483   7.685838
    40  H    5.065430   5.531877   6.296806   5.817299   6.892512
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.802929   0.000000
     8  H    3.813001   1.085347   0.000000
     9  H    2.616998   1.086668   1.756777   0.000000
    10  H    3.135562   1.084658   1.743272   1.757217   0.000000
    11  C    3.206990   3.863367   4.232177   4.141947   4.664001
    12  O    4.257076   4.644423   4.862883   5.106899   5.374627
    13  N    4.210689   3.042453   2.748607   3.500283   3.987394
    14  H    4.436528   2.593771   2.000722   3.173772   3.463056
    15  H    4.759885   3.689364   3.313941   3.918282   4.710923
    16  Cu   5.481982   4.605258   4.326279   5.295741   5.322279
    17  H    9.727684   9.133503   8.752424   9.761781   9.849159
    18  H    9.537987   8.959119   8.678628   9.777409   9.443729
    19  H    9.332933   9.282271   9.189035  10.021702   9.794575
    20  C    9.675770   9.351325   9.133732  10.095756   9.906277
    21  C    9.221493   8.903721   8.647267   9.532317   9.597278
    22  H    9.628435   9.914724   9.855732  10.432216  10.630656
    23  C    9.910381   9.916327   9.739884  10.445513  10.665502
    24  H    9.874758   9.902685   9.707843  10.336749  10.729875
    25  O    8.375421   8.120181   7.833412   8.461315   9.038883
    26  C    7.698847   7.433681   7.233592   8.028188   8.161298
    27  H   10.753588  10.417836  10.172652  11.163083  10.970352
    28  N    7.103926   6.523387   6.280745   7.259377   7.136794
    29  C    7.442345   7.058556   6.776934   7.504243   7.923241
    30  O    6.612558   5.996172   5.657056   6.410970   6.900845
    31  H    8.329762   8.014666   7.691762   8.253732   8.989741
    32  H   10.965876  10.904915  10.690607  11.463958  11.632799
    33  Cl   6.020006   4.470759   4.053083   5.454075   4.778334
    34  H    3.049560   2.139771   2.514766   3.048684   2.464329
    35  H    2.692271   2.686210   3.006938   2.518185   3.702760
    36  O    2.928722   4.458727   5.027484   4.484363   5.210993
    37  H    3.676711   5.338288   5.901106   5.419343   6.038036
    38  H    7.318721   7.452044   7.408965   7.996727   8.168589
    39  H    7.819723   6.924270   6.546323   7.712603   7.495155
    40  H    7.079937   6.691402   6.564183   7.484914   7.192935
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209003   0.000000
    13  N    2.398479   2.686741   0.000000
    14  H    3.248890   3.556728   1.007338   0.000000
    15  H    2.838568   3.158608   1.009768   1.612846   0.000000
    16  Cu   2.890601   2.233322   2.030735   2.546894   2.526327
    17  H    6.634797   5.583415   6.295390   6.825589   6.241720
    18  H    6.758450   5.591550   6.618476   7.019291   6.936293
    19  H    6.492890   5.284564   6.968222   7.557002   7.285880
    20  C    6.745599   5.553851   6.869288   7.400651   7.101510
    21  C    6.110745   4.991424   6.149190   6.772903   6.188711
    22  H    6.527881   5.449685   7.260800   8.058052   7.272188
    23  C    6.738551   5.669641   7.114226   7.853466   7.044815
    24  H    6.673228   5.718540   7.001655   7.782026   6.784953
    25  O    5.234868   4.509625   5.111948   5.875999   4.704793
    26  C    4.579751   3.482994   4.686423   5.380086   4.770131
    27  H    7.801364   6.611456   7.899505   8.417562   8.085439
    28  N    4.254976   3.165735   4.031497   4.543566   4.372363
    29  C    4.301815   3.477453   4.078080   4.821775   3.857305
    30  O    3.638161   3.047119   2.965741   3.687192   2.669166
    31  H    5.311965   4.781803   5.015874   5.762181   4.436377
    32  H    7.803159   6.715563   8.096562   8.791459   8.024345
    33  Cl   4.430336   3.950997   3.231526   3.002591   4.013599
    34  H    2.809591   3.152887   2.605204   2.543142   3.582392
    35  H    2.115848   3.182155   2.117791   2.596706   2.255608
    36  O    1.304989   2.211945   3.532530   4.349002   3.806383
    37  H    1.869949   2.303600   4.227500   5.099078   4.487754
    38  H    4.198876   3.070970   4.865609   5.666969   5.004485
    39  H    5.092329   4.073462   4.469743   4.809724   4.779294
    40  H    4.399073   3.252390   4.525034   5.015102   5.019578
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.541673   0.000000
    18  H    4.593357   2.476973   0.000000
    19  H    5.017840   3.049670   1.761696   0.000000
    20  C    4.885568   2.135407   1.084112   1.087673   0.000000
    21  C    4.329096   1.088318   2.194294   2.170856   1.527486
    22  H    5.642029   3.049915   3.763477   2.573048   2.730138
    23  C    5.468846   2.144904   3.456338   2.776055   2.486770
    24  H    5.575008   2.513910   4.329728   3.781441   3.453477
    25  O    4.093598   2.871885   4.855288   4.807158   4.386379
    26  C    2.933927   2.145594   2.842805   2.771186   2.529622
    27  H    5.924116   2.482386   1.744649   1.752975   1.084509
    28  N    2.022104   2.920086   2.628442   3.070635   2.868261
    29  C    2.827384   2.718615   4.159965   4.257447   3.898064
    30  O    2.105995   3.684085   4.851470   5.130742   4.800069
    31  H    4.362826   3.690994   5.721632   5.750900   5.316575
    32  H    6.390066   2.468234   3.668178   3.093855   2.688257
    33  Cl   2.284742   5.738817   4.971484   5.815963   5.668456
    34  H    3.233289   7.678122   7.155021   7.366897   7.547543
    35  H    3.852191   7.937740   8.316569   8.328333   8.413120
    36  O    4.169003   7.570402   7.760795   7.264570   7.626671
    37  H    4.481213   7.398215   7.549838   6.849152   7.308531
    38  H    3.270712   3.021276   3.400925   2.744471   2.910192
    39  H    2.496442   2.676998   2.265656   3.282879   2.797961
    40  H    2.555343   3.488859   2.464901   2.650245   2.753014
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160680   0.000000
    23  C    1.527514   1.087574   0.000000
    24  H    2.187321   1.758832   1.080588   0.000000
    25  O    2.884793   3.541939   2.978111   2.314785   0.000000
    26  C    1.544292   2.803643   2.542308   2.817404   2.394522
    27  H    2.143599   2.984038   2.654103   3.660592   4.983145
    28  N    2.541770   4.057601   3.853312   4.256088   3.569365
    29  C    2.592858   3.675233   3.243287   2.983628   1.297934
    30  O    3.654310   4.826835   4.447560   4.182994   2.198793
    31  H    3.819042   4.446181   3.895231   3.124641   0.961324
    32  H    2.146695   1.754176   1.085010   1.752631   3.837179
    33  Cl   5.638313   7.213696   7.022099   7.355001   6.129092
    34  H    7.305330   8.257798   8.353664   8.513926   7.073653
    35  H    7.635858   8.291506   8.333730   8.110702   6.248626
    36  O    6.962814   7.025540   7.368156   7.233844   5.917689
    37  H    6.686938   6.485528   6.945026   6.843792   5.800762
    38  H    2.153692   2.465735   2.637230   2.921182   2.790627
    39  H    2.629743   4.511846   4.115375   4.561669   3.921069
    40  H    2.901430   4.118088   4.127461   4.705962   4.370064
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464791   0.000000
    28  N    1.473670   3.914945   0.000000
    29  C    1.516580   4.710164   2.381625   0.000000
    30  O    2.387609   5.688642   2.602331   1.214593   0.000000
    31  H    3.228012   5.911009   4.235016   1.863853   2.279996
    32  H    3.476572   2.396910   4.658199   4.193917   5.391510
    33  Cl   4.580797   6.640715   3.179315   4.856399   4.229233
    34  H    5.880091   8.622819   4.852289   5.879524   5.039199
    35  H    6.102999   9.459941   5.695471   5.427172   4.421486
    36  O    5.479532   8.651850   5.362342   5.174415   4.627135
    37  H    5.286292   8.297404   5.330246   5.135539   4.808232
    38  H    1.088710   3.837709   2.068888   2.079244   2.874258
    39  H    2.058527   3.727968   1.010019   2.833153   3.027059
    40  H    2.054122   3.824439   1.007816   3.235249   3.497174
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.705481   0.000000
    33  Cl   6.450012   7.779695   0.000000
    34  H    7.211130   9.313382   3.029884   0.000000
    35  H    6.023451   9.389679   5.044010   3.024702   0.000000
    36  O    5.938858   8.446104   5.695991   3.705101   2.465442
    37  H    5.921881   8.009794   6.094492   4.340737   3.400338
    38  H    3.597767   3.661267   5.015128   5.816266   5.960648
    39  H    4.562487   4.751997   3.106758   5.340207   6.330622
    40  H    5.093810   4.881364   3.268261   4.809982   6.039732
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960715   0.000000
    38  H    4.912219   4.560114   0.000000
    39  H    6.261036   6.292756   2.899853   0.000000
    40  H    5.437542   5.314566   2.254746   1.611500   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.33D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.654235    0.847566   -0.399899
      2          6           0       -3.684034   -0.038171    0.339110
      3          6           0       -4.396671    0.699708    1.467413
      4          1           0       -3.723383    0.990186    2.266011
      5          1           0       -5.149865    0.048005    1.896680
      6          1           0       -4.896039    1.593112    1.102918
      7          6           0       -4.709625   -0.585763   -0.650411
      8          1           0       -4.268396   -1.161523   -1.457751
      9          1           0       -5.287107    0.222118   -1.091647
     10          1           0       -5.396599   -1.245472   -0.131437
     11          6           0       -1.734301    1.556710    0.567315
     12          8           0       -0.672470    1.094458    0.914484
     13          7           0       -1.797270    0.028832   -1.280475
     14          1           0       -2.317716   -0.755526   -1.639149
     15          1           0       -1.512662    0.569115   -2.084666
     16         29           0       -0.113437   -0.646385   -0.367965
     17          1           0        4.423452   -0.633158   -0.575969
     18          1           0        3.891551   -2.107465    1.342076
     19          1           0        4.039057   -0.743590    2.447363
     20          6           0        4.374679   -1.149173    1.495579
     21          6           0        4.126546   -0.160248    0.358182
     22          1           0        4.723133    1.558490    1.523758
     23          6           0        4.987448    1.081395    0.582835
     24          1           0        4.888766    1.809922   -0.209112
     25          8           0        3.034957    1.668033   -1.588058
     26          6           0        2.627228    0.195147    0.255335
     27          1           0        5.439589   -1.337782    1.576520
     28          7           0        1.709358   -0.940048    0.456707
     29          6           0        2.190975    0.846298   -1.043010
     30          8           0        1.096085    0.632992   -1.523588
     31          1           0        2.655939    2.057903   -2.380833
     32          1           0        6.030658    0.789257    0.642967
     33         17           0       -0.868524   -2.758986    0.064243
     34          1           0       -3.132514   -0.872052    0.767114
     35          1           0       -3.183068    1.600689   -0.974097
     36          8           0       -2.188178    2.703510    0.993741
     37          1           0       -1.578503    3.088341    1.628701
     38          1           0        2.392025    0.928500    1.024858
     39          1           0        2.078161   -1.775393    0.025056
     40          1           0        1.622256   -1.150007    1.438554
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5651498      0.1909939      0.1686789
 Leave Link  202 at Sat Jul 24 15:43:21 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2167.2884074676 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2739
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.68%
 GePol: Cavity surface area                          =    367.350 Ang**2
 GePol: Cavity volume                                =    399.534 Ang**3
 Leave Link  301 at Sat Jul 24 15:43:21 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.72D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   597 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 15:43:24 2021, MaxMem=  4294967296 cpu:        44.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 15:43:24 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987    0.004393   -0.000564    0.002712 Ang=   0.60 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75478247926    
 Leave Link  401 at Sat Jul 24 15:43:30 2021, MaxMem=  4294967296 cpu:        87.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22506363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2719.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.17D-15 for   2192    367.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2719.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.21D-11 for   2475   2450.
 E= -2905.10015174750    
 DIIS: error= 1.31D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10015174750     IErMin= 1 ErrMin= 1.31D-03
 ErrMax= 1.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-02 BMatP= 1.42D-02
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.474 Goal=   None    Shift=    0.000
 Gap=     0.473 Goal=   None    Shift=    0.000
 GapD=    0.473 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.42D-03 MaxDP=2.67D-01              OVMax= 9.77D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.41D-03    CP:  1.01D+00
 E= -2905.10519366766     Delta-E=       -0.005041920160 Rises=F Damp=F
 DIIS: error= 2.27D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10519366766     IErMin= 2 ErrMin= 2.27D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-04 BMatP= 1.42D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
 Coeff-Com: -0.100D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.998D-01 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=2.72D-02 DE=-5.04D-03 OVMax= 2.46D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.19D-04    CP:  1.01D+00  1.06D+00
 E= -2905.10535171472     Delta-E=       -0.000158047062 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10535171472     IErMin= 3 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-05 BMatP= 3.34D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.476D-01 0.396D+00 0.652D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.475D-01 0.395D+00 0.652D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.72D-05 MaxDP=2.29D-02 DE=-1.58D-04 OVMax= 7.46D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.31D-05    CP:  1.01D+00  1.04D+00  1.02D+00
 E= -2905.10536885116     Delta-E=       -0.000017136439 Rises=F Damp=F
 DIIS: error= 6.39D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10536885116     IErMin= 4 ErrMin= 6.39D-05
 ErrMax= 6.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 9.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-02-0.403D-01 0.275D+00 0.766D+00
 Coeff:     -0.140D-02-0.403D-01 0.275D+00 0.766D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.86D-05 MaxDP=6.42D-03 DE=-1.71D-05 OVMax= 6.40D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  1.01D+00  1.05D+00  1.07D+00  8.04D-01
 E= -2905.10537339696     Delta-E=       -0.000004545805 Rises=F Damp=F
 DIIS: error= 4.93D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10537339696     IErMin= 5 ErrMin= 4.93D-05
 ErrMax= 4.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 1.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-02-0.491D-01 0.105D+00 0.411D+00 0.531D+00
 Coeff:      0.242D-02-0.491D-01 0.105D+00 0.411D+00 0.531D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.38D-06 MaxDP=8.89D-04 DE=-4.55D-06 OVMax= 3.85D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.36D-06    CP:  1.01D+00  1.04D+00  1.08D+00  8.30D-01  1.03D+00
 E= -2905.10537454950     Delta-E=       -0.000001152537 Rises=F Damp=F
 DIIS: error= 4.88D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10537454950     IErMin= 6 ErrMin= 4.88D-05
 ErrMax= 4.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-07 BMatP= 3.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-02-0.960D-02-0.200D-01-0.817D-02 0.181D+00 0.856D+00
 Coeff:      0.111D-02-0.960D-02-0.200D-01-0.817D-02 0.181D+00 0.856D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=4.42D-04 DE=-1.15D-06 OVMax= 6.00D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.24D-06    CP:  1.01D+00  1.04D+00  1.09D+00  8.37D-01  1.09D+00
                    CP:  1.37D+00
 E= -2905.10537571726     Delta-E=       -0.000001167758 Rises=F Damp=F
 DIIS: error= 4.32D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10537571726     IErMin= 7 ErrMin= 4.32D-05
 ErrMax= 4.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-07 BMatP= 9.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.751D-03 0.212D-01-0.616D-01-0.212D+00-0.207D+00 0.375D+00
 Coeff-Com:  0.109D+01
 Coeff:     -0.751D-03 0.212D-01-0.616D-01-0.212D+00-0.207D+00 0.375D+00
 Coeff:      0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.71D-06 MaxDP=8.67D-04 DE=-1.17D-06 OVMax= 9.06D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.28D-06    CP:  1.01D+00  1.04D+00  1.09D+00  8.09D-01  1.21D+00
                    CP:  1.71D+00  1.44D+00
 E= -2905.10537721762     Delta-E=       -0.000001500360 Rises=F Damp=F
 DIIS: error= 3.67D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10537721762     IErMin= 8 ErrMin= 3.67D-05
 ErrMax= 3.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-07 BMatP= 6.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-02 0.211D-01-0.141D-01-0.102D+00-0.279D+00-0.653D+00
 Coeff-Com:  0.569D+00 0.146D+01
 Coeff:     -0.147D-02 0.211D-01-0.141D-01-0.102D+00-0.279D+00-0.653D+00
 Coeff:      0.569D+00 0.146D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.37D-06 MaxDP=5.07D-04 DE=-1.50D-06 OVMax= 1.56D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.01D-06    CP:  1.01D+00  1.04D+00  1.08D+00  7.99D-01  1.30D+00
                    CP:  2.24D+00  2.15D+00  2.20D+00
 E= -2905.10537919035     Delta-E=       -0.000001972737 Rises=F Damp=F
 DIIS: error= 2.42D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10537919035     IErMin= 9 ErrMin= 2.42D-05
 ErrMax= 2.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 4.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-03-0.742D-02 0.511D-01 0.142D+00 0.289D-01-0.792D+00
 Coeff-Com: -0.690D+00 0.878D+00 0.139D+01
 Coeff:     -0.212D-03-0.742D-02 0.511D-01 0.142D+00 0.289D-01-0.792D+00
 Coeff:     -0.690D+00 0.878D+00 0.139D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.57D-06 MaxDP=6.65D-04 DE=-1.97D-06 OVMax= 2.01D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.34D-06    CP:  1.01D+00  1.04D+00  1.09D+00  8.09D-01  1.28D+00
                    CP:  2.68D+00  3.00D+00  3.00D+00  2.18D+00
 E= -2905.10538064086     Delta-E=       -0.000001450504 Rises=F Damp=F
 DIIS: error= 8.59D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10538064086     IErMin=10 ErrMin= 8.59D-06
 ErrMax= 8.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-08 BMatP= 2.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.639D-03-0.129D-01 0.237D-01 0.933D-01 0.132D+00 0.336D-01
 Coeff-Com: -0.481D+00-0.368D+00 0.444D+00 0.113D+01
 Coeff:      0.639D-03-0.129D-01 0.237D-01 0.933D-01 0.132D+00 0.336D-01
 Coeff:     -0.481D+00-0.368D+00 0.444D+00 0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.30D-06 MaxDP=4.19D-04 DE=-1.45D-06 OVMax= 1.04D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  1.01D+00  1.04D+00  1.09D+00  7.94D-01  1.27D+00
                    CP:  2.77D+00  3.00D+00  3.00D+00  2.93D+00  2.03D+00
 E= -2905.10538090973     Delta-E=       -0.000000268868 Rises=F Damp=F
 DIIS: error= 3.94D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10538090973     IErMin=11 ErrMin= 3.94D-06
 ErrMax= 3.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-09 BMatP= 5.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-03-0.206D-02-0.891D-03 0.271D-02 0.277D-01 0.101D+00
 Coeff-Com: -0.530D-02-0.206D+00-0.758D-01 0.252D+00 0.907D+00
 Coeff:      0.177D-03-0.206D-02-0.891D-03 0.271D-02 0.277D-01 0.101D+00
 Coeff:     -0.530D-02-0.206D+00-0.758D-01 0.252D+00 0.907D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.95D-07 MaxDP=1.70D-04 DE=-2.69D-07 OVMax= 1.42D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.22D-07    CP:  1.01D+00  1.04D+00  1.09D+00  7.98D-01  1.26D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.03D+00
 E= -2905.10538092318     Delta-E=       -0.000000013454 Rises=F Damp=F
 DIIS: error= 3.25D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10538092318     IErMin=12 ErrMin= 3.25D-06
 ErrMax= 3.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 7.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.657D-04 0.186D-02-0.495D-02-0.175D-01-0.168D-01 0.270D-01
 Coeff-Com:  0.946D-01-0.888D-03-0.111D+00-0.135D+00 0.332D+00 0.831D+00
 Coeff:     -0.657D-04 0.186D-02-0.495D-02-0.175D-01-0.168D-01 0.270D-01
 Coeff:      0.946D-01-0.888D-03-0.111D+00-0.135D+00 0.332D+00 0.831D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.15D-07 MaxDP=2.69D-05 DE=-1.35D-08 OVMax= 4.77D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.48D-07    CP:  1.01D+00  1.04D+00  1.09D+00  7.97D-01  1.27D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.06D+00  1.29D+00
 E= -2905.10538092776     Delta-E=       -0.000000004580 Rises=F Damp=F
 DIIS: error= 2.85D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10538092776     IErMin=13 ErrMin= 2.85D-06
 ErrMax= 2.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 3.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-04 0.408D-03 0.634D-03 0.885D-03-0.633D-02-0.295D-01
 Coeff-Com: -0.864D-02 0.560D-01 0.336D-01-0.578D-01-0.280D+00-0.423D-01
 Coeff-Com:  0.133D+01
 Coeff:     -0.430D-04 0.408D-03 0.634D-03 0.885D-03-0.633D-02-0.295D-01
 Coeff:     -0.864D-02 0.560D-01 0.336D-01-0.578D-01-0.280D+00-0.423D-01
 Coeff:      0.133D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=2.08D-05 DE=-4.58D-09 OVMax= 4.21D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.01D+00  1.04D+00  1.09D+00  7.98D-01  1.27D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.10D+00  1.42D+00  1.56D+00
 E= -2905.10538093237     Delta-E=       -0.000000004612 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10538093237     IErMin=14 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 2.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.576D-04-0.194D-02 0.574D-02 0.197D-01 0.174D-01-0.426D-01
 Coeff-Com: -0.104D+00 0.154D-01 0.138D+00 0.132D+00-0.473D+00-0.950D+00
 Coeff-Com:  0.485D+00 0.176D+01
 Coeff:      0.576D-04-0.194D-02 0.574D-02 0.197D-01 0.174D-01-0.426D-01
 Coeff:     -0.104D+00 0.154D-01 0.138D+00 0.132D+00-0.473D+00-0.950D+00
 Coeff:      0.485D+00 0.176D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.24D-07 MaxDP=6.83D-05 DE=-4.61D-09 OVMax= 7.85D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.41D-07    CP:  1.01D+00  1.04D+00  1.09D+00  7.98D-01  1.27D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.13D+00  1.75D+00  2.52D+00  2.43D+00
 E= -2905.10538093925     Delta-E=       -0.000000006877 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10538093925     IErMin=15 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-10 BMatP= 1.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.684D-04-0.153D-02 0.315D-02 0.117D-01 0.156D-01-0.490D-02
 Coeff-Com: -0.567D-01-0.330D-01 0.599D-01 0.125D+00-0.879D-01-0.567D+00
 Coeff-Com: -0.683D+00 0.111D+01 0.111D+01
 Coeff:      0.684D-04-0.153D-02 0.315D-02 0.117D-01 0.156D-01-0.490D-02
 Coeff:     -0.567D-01-0.330D-01 0.599D-01 0.125D+00-0.879D-01-0.567D+00
 Coeff:     -0.683D+00 0.111D+01 0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.78D-07 MaxDP=3.80D-05 DE=-6.88D-09 OVMax= 6.96D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.44D-07    CP:  1.01D+00  1.04D+00  1.09D+00  7.99D-01  1.27D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.15D+00  1.96D+00  3.00D+00  3.00D+00  1.71D+00
 E= -2905.10538094246     Delta-E=       -0.000000003207 Rises=F Damp=F
 DIIS: error= 5.74D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10538094246     IErMin=16 ErrMin= 5.74D-07
 ErrMax= 5.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 7.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-05 0.209D-03-0.108D-02-0.327D-02-0.190D-02 0.168D-01
 Coeff-Com:  0.162D-01-0.154D-01-0.325D-01-0.358D-02 0.149D+00 0.156D+00
 Coeff-Com: -0.430D+00-0.273D+00 0.396D+00 0.103D+01
 Coeff:      0.140D-05 0.209D-03-0.108D-02-0.327D-02-0.190D-02 0.168D-01
 Coeff:      0.162D-01-0.154D-01-0.325D-01-0.358D-02 0.149D+00 0.156D+00
 Coeff:     -0.430D+00-0.273D+00 0.396D+00 0.103D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=1.60D-05 DE=-3.21D-09 OVMax= 3.12D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.90D-08    CP:  1.01D+00  1.04D+00  1.09D+00  8.00D-01  1.27D+00
                    CP:  2.77D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.16D+00  1.96D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.71D+00
 E= -2905.10538094284     Delta-E=       -0.000000000387 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10538094284     IErMin=17 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 1.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-04 0.372D-03-0.101D-02-0.335D-02-0.387D-02 0.717D-02
 Coeff-Com:  0.152D-01 0.260D-02-0.230D-01-0.262D-01 0.707D-01 0.169D+00
 Coeff-Com: -0.168D-01-0.319D+00-0.871D-01 0.366D+00 0.849D+00
 Coeff:     -0.127D-04 0.372D-03-0.101D-02-0.335D-02-0.387D-02 0.717D-02
 Coeff:      0.152D-01 0.260D-02-0.230D-01-0.262D-01 0.707D-01 0.169D+00
 Coeff:     -0.168D-01-0.319D+00-0.871D-01 0.366D+00 0.849D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.27D-08 MaxDP=6.75D-06 DE=-3.87D-10 OVMax= 7.71D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  1.01D+00  1.04D+00  1.09D+00  8.00D-01  1.27D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.16D+00  1.96D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.86D+00  1.17D+00
 E= -2905.10538094285     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 4.84D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10538094285     IErMin=18 ErrMin= 4.84D-08
 ErrMax= 4.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 3.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.759D-06-0.248D-04 0.146D-03 0.474D-03 0.364D-03-0.296D-02
 Coeff-Com: -0.232D-02 0.285D-02 0.522D-02-0.754D-03-0.239D-01-0.235D-01
 Coeff-Com:  0.762D-01 0.446D-01-0.801D-01-0.181D+00 0.168D-01 0.117D+01
 Coeff:     -0.759D-06-0.248D-04 0.146D-03 0.474D-03 0.364D-03-0.296D-02
 Coeff:     -0.232D-02 0.285D-02 0.522D-02-0.754D-03-0.239D-01-0.235D-01
 Coeff:      0.762D-01 0.446D-01-0.801D-01-0.181D+00 0.168D-01 0.117D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.58D-08 MaxDP=2.33D-06 DE=-2.73D-12 OVMax= 2.27D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.74D-09    CP:  1.01D+00  1.04D+00  1.09D+00  8.00D-01  1.27D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.16D+00  1.96D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.89D+00  1.23D+00  1.26D+00
 E= -2905.10538094287     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 2.02D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10538094287     IErMin=19 ErrMin= 2.02D-08
 ErrMax= 2.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-13 BMatP= 3.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-05-0.473D-04 0.143D-03 0.469D-03 0.435D-03-0.118D-02
 Coeff-Com: -0.227D-02 0.326D-03 0.333D-02 0.302D-02-0.119D-01-0.239D-01
 Coeff-Com:  0.147D-01 0.441D-01-0.132D-02-0.717D-01-0.100D+00 0.153D+00
 Coeff-Com:  0.993D+00
 Coeff:      0.135D-05-0.473D-04 0.143D-03 0.469D-03 0.435D-03-0.118D-02
 Coeff:     -0.227D-02 0.326D-03 0.333D-02 0.302D-02-0.119D-01-0.239D-01
 Coeff:      0.147D-01 0.441D-01-0.132D-02-0.717D-01-0.100D+00 0.153D+00
 Coeff:      0.993D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.74D-09 MaxDP=8.49D-07 DE=-2.82D-11 OVMax= 5.33D-07

 Error on total polarization charges =  0.01657
 SCF Done:  E(UBHandHLYP) =  -2905.10538094     A.U. after   19 cycles
            NFock= 19  Conv=0.57D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900720128206D+03 PE=-1.120878993181D+04 EE= 3.235676015194D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sat Jul 24 15:52:40 2021, MaxMem=  4294967296 cpu:      8753.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10369536D+03


 **** Warning!!: The largest beta MO coefficient is  0.10383761D+03

 Leave Link  801 at Sat Jul 24 15:52:40 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 15:52:42 2021, MaxMem=  4294967296 cpu:        25.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 15:52:42 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 16:07:14 2021, MaxMem=  4294967296 cpu:     13835.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.65D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.27D+01 4.63D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.26D-01 1.59D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.24D-03 7.50D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.07D-05 6.79D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.37D-07 4.86D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.89D-09 4.88D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.39D-11 3.84D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.99D-13 3.29D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.83D-15 4.72D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.79D-16 1.20D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   866 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.56 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 17:35:11 2021, MaxMem=  4294967296 cpu:     84126.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Sat Jul 24 17:35:31 2021, MaxMem=  4294967296 cpu:       298.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 17:35:31 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 17:45:26 2021, MaxMem=  4294967296 cpu:      9483.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.29991123D+00 3.42059128D+00-1.02676367D+00
 Polarizability= 2.39723034D+02 6.81557650D+00 2.17589290D+02
                 7.46454599D+00-2.89535427D+00 1.95373499D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000017140    0.000016148    0.000005489
      2        6          -0.000046343   -0.000016145   -0.000007329
      3        6           0.000006698    0.000009008   -0.000003465
      4        1           0.000004522   -0.000002300   -0.000009558
      5        1          -0.000000498    0.000013800    0.000008921
      6        1          -0.000001692    0.000000253    0.000012477
      7        6          -0.000052302   -0.000015147   -0.000040733
      8        1          -0.000014700    0.000019542    0.000042026
      9        1          -0.000001346    0.000003825   -0.000008396
     10        1          -0.000002560   -0.000004699   -0.000000797
     11        6          -0.000019683    0.000046004   -0.000029714
     12        8          -0.000020663    0.000027129   -0.000034369
     13        7           0.000034830   -0.000013447   -0.000006539
     14        1           0.000022004   -0.000005402    0.000012649
     15        1           0.000010766   -0.000026010    0.000013197
     16       29          -0.000019859    0.000093508    0.000092717
     17        1           0.000030577   -0.000014638    0.000009871
     18        1           0.000001805    0.000002399    0.000019788
     19        1          -0.000016784   -0.000047881   -0.000001291
     20        6           0.000021933    0.000037915   -0.000022035
     21        6           0.000012090   -0.000000586    0.000002579
     22        1          -0.000008452    0.000001094   -0.000015515
     23        6           0.000012597    0.000003314    0.000001124
     24        1          -0.000014162   -0.000017915   -0.000020711
     25        8           0.000014204    0.000012812   -0.000010506
     26        6          -0.000042797    0.000093346   -0.000001134
     27        1           0.000001936    0.000008072   -0.000006062
     28        7          -0.000002139   -0.000040567   -0.000007056
     29        6          -0.000037446   -0.000071632    0.000083467
     30        8           0.000045294   -0.000045377    0.000003499
     31        1          -0.000006989   -0.000022696    0.000014718
     32        1           0.000001485   -0.000002546   -0.000014552
     33       17           0.000011585   -0.000020501   -0.000007071
     34        1           0.000005638   -0.000013009   -0.000009815
     35        1           0.000017822   -0.000019149    0.000037799
     36        8          -0.000003276    0.000005702   -0.000010902
     37        1          -0.000013099   -0.000011323   -0.000004395
     38        1           0.000019630    0.000016519   -0.000044121
     39        1           0.000037000   -0.000014912   -0.000042343
     40        1          -0.000004762    0.000015489   -0.000001912
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000093508 RMS     0.000026894
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 17:45:27 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000227532 RMS     0.000041353
 Search for a local minimum.
 Step number  11 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .41353D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.52D-05 DEPred=-4.59D-05 R= 1.20D+00
 TightC=F SS=  1.41D+00  RLast= 2.10D-01 DXNew= 1.6768D+00 6.3025D-01
 Trust test= 1.20D+00 RLast= 2.10D-01 DXMaxT set to 9.97D-01
 ITU=  1  1  0  0  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00095   0.00103   0.00135   0.00224   0.00248
     Eigenvalues ---    0.00305   0.00330   0.00363   0.00435   0.00505
     Eigenvalues ---    0.00733   0.01306   0.01955   0.01977   0.02026
     Eigenvalues ---    0.02769   0.03621   0.03664   0.03729   0.03788
     Eigenvalues ---    0.04015   0.04140   0.04304   0.04366   0.04384
     Eigenvalues ---    0.04557   0.04656   0.04717   0.04740   0.04758
     Eigenvalues ---    0.04827   0.04875   0.04907   0.04933   0.05021
     Eigenvalues ---    0.05108   0.05227   0.05391   0.05582   0.05866
     Eigenvalues ---    0.05936   0.06086   0.06400   0.06715   0.07947
     Eigenvalues ---    0.08623   0.09126   0.09578   0.11135   0.11566
     Eigenvalues ---    0.12697   0.12722   0.13129   0.13135   0.13788
     Eigenvalues ---    0.14001   0.14535   0.14652   0.15045   0.15114
     Eigenvalues ---    0.15836   0.15927   0.16064   0.16171   0.17556
     Eigenvalues ---    0.18548   0.19094   0.19289   0.19860   0.20170
     Eigenvalues ---    0.21462   0.21747   0.25723   0.25817   0.26227
     Eigenvalues ---    0.28088   0.28962   0.29598   0.30986   0.31719
     Eigenvalues ---    0.31932   0.32776   0.33827   0.34471   0.34924
     Eigenvalues ---    0.34955   0.35038   0.35060   0.35207   0.35251
     Eigenvalues ---    0.35337   0.35605   0.35640   0.35696   0.35996
     Eigenvalues ---    0.36199   0.36337   0.36381   0.36589   0.36966
     Eigenvalues ---    0.38662   0.41950   0.46895   0.47020   0.47775
     Eigenvalues ---    0.47930   0.49008   0.51004   0.54993   0.55075
     Eigenvalues ---    0.72787   0.86099   0.88115   1.22208
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9
 RFO step:  Lambda=-1.19812274D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  3.10D-04 SmlDif=  1.00D-05
 RMS Error=  0.2354189253D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.76977    0.19432    0.03591
 Iteration  1 RMS(Cart)=  0.01446833 RMS(Int)=  0.00005627
 Iteration  2 RMS(Cart)=  0.00012842 RMS(Int)=  0.00000437
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000437
 ITry= 1 IFail=0 DXMaxC= 7.27D-02 DCOld= 1.00D+10 DXMaxT= 9.97D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92215   0.00004   0.00011   0.00028   0.00039   2.92254
    R2        2.85634   0.00006  -0.00015   0.00019   0.00003   2.85637
    R3        2.79023   0.00015  -0.00014   0.00023   0.00008   2.79031
    R4        2.04978  -0.00003   0.00001  -0.00011  -0.00010   2.04968
    R5        2.88168   0.00001  -0.00011  -0.00008  -0.00019   2.88149
    R6        2.88507   0.00004   0.00003   0.00006   0.00009   2.88516
    R7        2.05513  -0.00001   0.00002   0.00007   0.00008   2.05522
    R8        2.04881   0.00000   0.00004   0.00004   0.00008   2.04889
    R9        2.04954   0.00001   0.00003   0.00003   0.00006   2.04959
   R10        2.05311  -0.00001  -0.00006  -0.00005  -0.00012   2.05300
   R11        2.05101  -0.00001   0.00009  -0.00004   0.00005   2.05106
   R12        2.05350   0.00001   0.00002   0.00000   0.00003   2.05353
   R13        2.04971  -0.00001   0.00000  -0.00001  -0.00001   2.04969
   R14        2.28468  -0.00003   0.00015  -0.00006   0.00008   2.28477
   R15        2.46607   0.00001  -0.00009   0.00007  -0.00002   2.46605
   R16        1.90359   0.00000   0.00002   0.00007   0.00009   1.90369
   R17        1.90818   0.00001  -0.00004   0.00001  -0.00003   1.90816
   R18        3.83753   0.00006   0.00045   0.00033   0.00078   3.83831
   R19        3.82122   0.00002   0.00071  -0.00030   0.00040   3.82163
   R20        4.31754  -0.00001  -0.00003  -0.00035  -0.00038   4.31716
   R21        2.05662   0.00003  -0.00005   0.00006   0.00001   2.05663
   R22        2.04867   0.00002   0.00006   0.00005   0.00011   2.04878
   R23        2.05540  -0.00004  -0.00008  -0.00006  -0.00014   2.05526
   R24        2.88653   0.00000  -0.00022   0.00008  -0.00015   2.88639
   R25        2.04942   0.00000   0.00002  -0.00001   0.00001   2.04944
   R26        2.88658   0.00002   0.00001   0.00002   0.00003   2.88661
   R27        2.91829   0.00004   0.00026   0.00005   0.00031   2.91860
   R28        2.05522   0.00001  -0.00002   0.00003   0.00001   2.05523
   R29        2.04201   0.00002   0.00017   0.00003   0.00019   2.04221
   R30        2.05037   0.00000   0.00000  -0.00001  -0.00001   2.05036
   R31        2.45274   0.00001   0.00016  -0.00010   0.00006   2.45280
   R32        1.81664   0.00000  -0.00005   0.00005   0.00000   1.81664
   R33        2.78483  -0.00001   0.00007  -0.00003   0.00005   2.78488
   R34        2.86592   0.00001  -0.00014   0.00006  -0.00008   2.86584
   R35        2.05736   0.00003   0.00003   0.00000   0.00003   2.05740
   R36        1.90866   0.00000   0.00002  -0.00002   0.00000   1.90866
   R37        1.90450   0.00001   0.00004  -0.00001   0.00003   1.90453
   R38        2.29525  -0.00002  -0.00017   0.00009  -0.00008   2.29517
   R39        1.81549  -0.00001   0.00002  -0.00006  -0.00003   1.81546
    A1        1.94791  -0.00004   0.00162   0.00092   0.00254   1.95045
    A2        1.93256   0.00001  -0.00063  -0.00068  -0.00130   1.93125
    A3        1.90288  -0.00002  -0.00022  -0.00023  -0.00045   1.90242
    A4        1.86349   0.00010   0.00006   0.00090   0.00096   1.86446
    A5        1.88569  -0.00002  -0.00073  -0.00068  -0.00141   1.88429
    A6        1.93078  -0.00003  -0.00010  -0.00022  -0.00032   1.93046
    A7        1.96890   0.00000   0.00121   0.00115   0.00235   1.97125
    A8        1.92097   0.00001  -0.00094  -0.00045  -0.00139   1.91959
    A9        1.86456  -0.00001  -0.00035  -0.00065  -0.00100   1.86356
   A10        1.91685  -0.00002   0.00027  -0.00004   0.00022   1.91707
   A11        1.89317  -0.00001  -0.00045  -0.00029  -0.00074   1.89244
   A12        1.89730   0.00002   0.00023   0.00025   0.00048   1.89778
   A13        1.96539  -0.00001  -0.00017  -0.00001  -0.00018   1.96521
   A14        1.90354   0.00000  -0.00013  -0.00023  -0.00036   1.90318
   A15        1.94385   0.00001   0.00026   0.00017   0.00043   1.94428
   A16        1.87625   0.00000  -0.00003  -0.00005  -0.00008   1.87617
   A17        1.88834   0.00000   0.00006   0.00008   0.00014   1.88848
   A18        1.88358   0.00000   0.00001   0.00004   0.00005   1.88363
   A19        1.98155   0.00001  -0.00031  -0.00018  -0.00049   1.98106
   A20        1.93212  -0.00002  -0.00035  -0.00028  -0.00062   1.93150
   A21        1.91081   0.00001   0.00039   0.00023   0.00061   1.91143
   A22        1.88430   0.00001  -0.00023  -0.00003  -0.00026   1.88404
   A23        1.86580  -0.00002   0.00045   0.00023   0.00068   1.86647
   A24        1.88586   0.00000   0.00008   0.00006   0.00014   1.88600
   A25        2.13993   0.00007   0.00025   0.00055   0.00080   2.14073
   A26        1.99293  -0.00004  -0.00002  -0.00055  -0.00056   1.99237
   A27        2.15032  -0.00002  -0.00023   0.00000  -0.00023   2.15009
   A28        1.92223  -0.00011   0.00010  -0.00010   0.00001   1.92224
   A29        1.91970  -0.00003  -0.00001   0.00058   0.00057   1.92026
   A30        1.97973   0.00023   0.00042   0.00066   0.00109   1.98082
   A31        1.85320   0.00005   0.00034  -0.00011   0.00023   1.85343
   A32        1.90657  -0.00005   0.00045  -0.00127  -0.00083   1.90574
   A33        1.87766  -0.00009  -0.00133   0.00019  -0.00114   1.87652
   A34        1.68949   0.00005   0.00088  -0.00038   0.00050   1.68999
   A35        1.65739   0.00009   0.00036   0.00113   0.00148   1.65887
   A36        1.89231  -0.00001   0.00002  -0.00009  -0.00007   1.89225
   A37        1.97627   0.00001  -0.00024  -0.00004  -0.00028   1.97599
   A38        1.86966  -0.00001  -0.00001  -0.00001  -0.00002   1.86964
   A39        1.93912  -0.00001   0.00035  -0.00004   0.00031   1.93942
   A40        1.87815   0.00001  -0.00001   0.00007   0.00006   1.87821
   A41        1.90464   0.00000  -0.00012   0.00012  -0.00001   1.90463
   A42        1.88967  -0.00003  -0.00018  -0.00001  -0.00019   1.88948
   A43        1.90254   0.00000  -0.00019   0.00004  -0.00015   1.90239
   A44        1.88357   0.00003   0.00013   0.00012   0.00025   1.88382
   A45        1.90201   0.00004   0.00054   0.00011   0.00065   1.90266
   A46        1.93510   0.00002   0.00128  -0.00035   0.00093   1.93603
   A47        1.94971  -0.00006  -0.00156   0.00009  -0.00148   1.94823
   A48        1.92500   0.00000  -0.00022   0.00006  -0.00015   1.92485
   A49        1.97009  -0.00002  -0.00035  -0.00008  -0.00043   1.96965
   A50        1.90834   0.00002   0.00047   0.00008   0.00055   1.90889
   A51        1.89243   0.00000  -0.00006  -0.00007  -0.00013   1.89230
   A52        1.87951   0.00000   0.00022  -0.00002   0.00020   1.87971
   A53        1.88594   0.00000  -0.00004   0.00003  -0.00001   1.88593
   A54        1.92484  -0.00002   0.00005  -0.00009  -0.00003   1.92481
   A55        2.00240   0.00012   0.00141  -0.00018   0.00123   2.00364
   A56        2.02095  -0.00006  -0.00190   0.00046  -0.00144   2.01951
   A57        1.89409  -0.00004  -0.00024   0.00021  -0.00003   1.89406
   A58        1.84269  -0.00008   0.00027  -0.00051  -0.00025   1.84244
   A59        1.86266   0.00000   0.00031  -0.00010   0.00021   1.86287
   A60        1.82735   0.00007   0.00020   0.00011   0.00031   1.82766
   A61        1.97562  -0.00010   0.00062  -0.00116  -0.00052   1.97510
   A62        1.84936   0.00008  -0.00079   0.00047  -0.00033   1.84902
   A63        1.92801  -0.00002   0.00049   0.00042   0.00092   1.92893
   A64        1.92972  -0.00001  -0.00007  -0.00026  -0.00033   1.92940
   A65        1.92563   0.00008  -0.00019   0.00028   0.00012   1.92575
   A66        1.85002  -0.00002  -0.00018   0.00036   0.00017   1.85019
   A67        2.03117  -0.00003  -0.00055   0.00027  -0.00028   2.03090
   A68        2.13081  -0.00002   0.00032  -0.00009   0.00023   2.13104
   A69        2.12074   0.00005   0.00025  -0.00019   0.00006   2.12080
   A70        1.92545   0.00001   0.00011  -0.00005   0.00006   1.92551
   A71        3.34688   0.00014   0.00124   0.00075   0.00198   3.34886
   A72        3.13685  -0.00014  -0.00181  -0.00150  -0.00331   3.13354
    D1        0.86053  -0.00009  -0.00846  -0.00792  -0.01638   0.84415
    D2        3.00811  -0.00010  -0.00795  -0.00749  -0.01545   2.99266
    D3       -1.21813  -0.00008  -0.00837  -0.00781  -0.01618  -1.23431
    D4        2.93392   0.00002  -0.00774  -0.00664  -0.01438   2.91954
    D5       -1.20169   0.00000  -0.00724  -0.00621  -0.01345  -1.21513
    D6        0.85526   0.00003  -0.00766  -0.00653  -0.01418   0.84107
    D7       -1.22117  -0.00002  -0.00841  -0.00750  -0.01591  -1.23708
    D8        0.92641  -0.00004  -0.00791  -0.00707  -0.01498   0.91144
    D9        2.98336  -0.00001  -0.00833  -0.00739  -0.01572   2.96765
   D10        1.60938   0.00004   0.00510   0.00343   0.00853   1.61791
   D11       -1.52917   0.00005   0.00427   0.00332   0.00758  -1.52159
   D12       -0.50468  -0.00002   0.00487   0.00313   0.00800  -0.49668
   D13        2.63995  -0.00001   0.00404   0.00302   0.00706   2.64701
   D14       -2.58195  -0.00002   0.00533   0.00326   0.00860  -2.57335
   D15        0.56268  -0.00001   0.00450   0.00315   0.00765   0.57033
   D16        0.56478  -0.00003  -0.00418  -0.00710  -0.01128   0.55349
   D17        2.60147  -0.00005  -0.00372  -0.00695  -0.01067   2.59080
   D18       -1.57810  -0.00004  -0.00514  -0.00585  -0.01099  -1.58908
   D19        2.68858  -0.00001  -0.00253  -0.00581  -0.00834   2.68024
   D20       -1.55792  -0.00003  -0.00207  -0.00566  -0.00773  -1.56564
   D21        0.54570  -0.00002  -0.00349  -0.00455  -0.00805   0.53766
   D22       -1.54688   0.00000  -0.00342  -0.00622  -0.00963  -1.55651
   D23        0.48981  -0.00002  -0.00296  -0.00606  -0.00902   0.48079
   D24        2.59343  -0.00001  -0.00438  -0.00496  -0.00934   2.58410
   D25       -1.12874   0.00001   0.00093   0.00080   0.00173  -1.12701
   D26        3.07319   0.00001   0.00117   0.00102   0.00219   3.07538
   D27        0.99618   0.00001   0.00107   0.00102   0.00209   0.99827
   D28        3.00457   0.00000   0.00109   0.00060   0.00169   3.00627
   D29        0.92331   0.00001   0.00133   0.00082   0.00215   0.92547
   D30       -1.15369   0.00001   0.00123   0.00082   0.00205  -1.15164
   D31        0.93323   0.00000   0.00092   0.00050   0.00142   0.93465
   D32       -1.14802   0.00000   0.00116   0.00072   0.00188  -1.14614
   D33        3.05816   0.00000   0.00106   0.00071   0.00178   3.05993
   D34        1.00818   0.00002  -0.00475  -0.00223  -0.00698   1.00120
   D35       -1.11437   0.00001  -0.00398  -0.00185  -0.00583  -1.12020
   D36        3.09158   0.00001  -0.00412  -0.00189  -0.00601   3.08557
   D37       -3.09721   0.00002  -0.00369  -0.00111  -0.00479  -3.10200
   D38        1.06343   0.00001  -0.00292  -0.00073  -0.00365   1.05979
   D39       -1.01381   0.00001  -0.00305  -0.00078  -0.00382  -1.01763
   D40       -1.02841   0.00001  -0.00394  -0.00133  -0.00527  -1.03369
   D41        3.13223   0.00000  -0.00317  -0.00096  -0.00413   3.12810
   D42        1.05498   0.00000  -0.00330  -0.00100  -0.00430   1.05068
   D43        3.10306  -0.00001   0.00114  -0.00065   0.00049   3.10355
   D44       -0.03547   0.00000   0.00030  -0.00077  -0.00047  -0.03594
   D45        1.74844  -0.00001   0.00246   0.00062   0.00308   1.75152
   D46       -0.40305   0.00001   0.00170   0.00123   0.00292  -0.40013
   D47       -2.40751   0.00003   0.00178   0.00191   0.00369  -2.40382
   D48       -1.45996  -0.00001  -0.00597   0.00715   0.00119  -1.45877
   D49        2.72887   0.00006  -0.00565   0.00876   0.00311   2.73198
   D50        0.66954   0.00000  -0.00560   0.00750   0.00188   0.67141
   D51        2.61168  -0.00009  -0.00754   0.00721  -0.00032   2.61136
   D52        0.51732  -0.00001  -0.00722   0.00881   0.00160   0.51892
   D53       -1.54201  -0.00007  -0.00717   0.00755   0.00036  -1.54165
   D54        0.60643  -0.00002  -0.00689   0.00817   0.00129   0.60772
   D55       -1.48793   0.00005  -0.00657   0.00978   0.00322  -1.48471
   D56        2.73592  -0.00001  -0.00652   0.00852   0.00198   2.73790
   D57        3.02884  -0.00004  -0.00881   0.00674  -0.00207   3.02677
   D58        0.91116  -0.00002  -0.00857   0.00745  -0.00113   0.91003
   D59       -1.08508  -0.00003  -0.00815   0.00657  -0.00159  -1.08667
   D60       -0.94979   0.00000   0.00109   0.00156   0.00266  -0.94713
   D61       -3.01694  -0.00001   0.00112   0.00146   0.00258  -3.01436
   D62        1.11335   0.00003   0.00188   0.00150   0.00338   1.11673
   D63       -3.08424   0.00001   0.00097   0.00174   0.00271  -3.08152
   D64        1.13180   0.00000   0.00100   0.00163   0.00264   1.13443
   D65       -1.02110   0.00004   0.00176   0.00168   0.00344  -1.01766
   D66        1.13082   0.00000   0.00084   0.00161   0.00245   1.13327
   D67       -0.93633  -0.00001   0.00088   0.00150   0.00237  -0.93396
   D68       -3.08923   0.00003   0.00163   0.00154   0.00318  -3.08605
   D69       -3.11917   0.00000   0.00424  -0.00036   0.00388  -3.11529
   D70        1.04420   0.00001   0.00471  -0.00025   0.00446   1.04865
   D71       -1.05555   0.00001   0.00466  -0.00029   0.00437  -1.05118
   D72       -1.06011  -0.00001   0.00422  -0.00028   0.00394  -1.05617
   D73        3.10326   0.00000   0.00469  -0.00018   0.00451   3.10777
   D74        1.00351   0.00000   0.00464  -0.00022   0.00443   1.00793
   D75        1.08405   0.00000   0.00516  -0.00058   0.00458   1.08863
   D76       -1.03577   0.00001   0.00563  -0.00048   0.00516  -1.03061
   D77       -3.13552   0.00001   0.00559  -0.00052   0.00507  -3.13045
   D78        1.36543  -0.00003   0.00934  -0.00201   0.00733   1.37276
   D79       -0.78887   0.00004   0.00938  -0.00153   0.00784  -0.78103
   D80       -2.83669   0.00002   0.01047  -0.00210   0.00837  -2.82832
   D81       -0.70141  -0.00002   0.00874  -0.00187   0.00687  -0.69453
   D82       -2.85571   0.00005   0.00878  -0.00139   0.00739  -2.84832
   D83        1.37966   0.00002   0.00988  -0.00196   0.00792   1.38758
   D84       -2.82660  -0.00004   0.00825  -0.00183   0.00642  -2.82018
   D85        1.30229   0.00002   0.00828  -0.00135   0.00693   1.30922
   D86       -0.74553   0.00000   0.00938  -0.00192   0.00746  -0.73807
   D87       -3.09762  -0.00002  -0.00064  -0.00012  -0.00075  -3.09837
   D88        0.01162   0.00000   0.00016  -0.00045  -0.00029   0.01133
   D89       -2.74788  -0.00003   0.00171  -0.00330  -0.00159  -2.74947
   D90       -0.67612   0.00000   0.00108  -0.00366  -0.00258  -0.67870
   D91        1.36474   0.00001   0.00070  -0.00321  -0.00251   1.36224
   D92       -0.50104  -0.00009   0.00045  -0.00324  -0.00279  -0.50384
   D93        1.57072  -0.00006  -0.00018  -0.00360  -0.00379   1.56693
   D94       -2.67161  -0.00005  -0.00056  -0.00314  -0.00371  -2.67532
   D95        1.43676  -0.00005   0.00091  -0.00338  -0.00247   1.43430
   D96       -2.77466  -0.00002   0.00028  -0.00374  -0.00346  -2.77812
   D97       -0.73380  -0.00001  -0.00010  -0.00329  -0.00338  -0.73718
   D98       -0.63174   0.00002   0.00251   0.00066   0.00317  -0.62857
   D99        2.54201   0.00000   0.00172   0.00099   0.00271   2.54471
   D100      -2.86754  -0.00002   0.00181   0.00098   0.00279  -2.86475
   D101       0.30621  -0.00005   0.00101   0.00132   0.00233   0.30853
   D102       1.45293  -0.00001   0.00127   0.00126   0.00253   1.45546
   D103      -1.65651  -0.00004   0.00047   0.00159   0.00207  -1.65444
         Item               Value     Threshold  Converged?
 Maximum Force            0.000228     0.000450     YES
 RMS     Force            0.000041     0.000300     YES
 Maximum Displacement     0.072734     0.001800     NO 
 RMS     Displacement     0.014471     0.001200     NO 
 Predicted change in Energy=-5.308284D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 17:45:32 2021, MaxMem=  4294967296 cpu:        74.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.720822   -0.623578   -0.674648
      2          6           0       -3.772464   -0.329549    0.420515
      3          6           0       -4.584035    0.930993    0.142191
      4          1           0       -3.976510    1.828930    0.154950
      5          1           0       -5.342973    1.039845    0.909340
      6          1           0       -5.086347    0.874755   -0.819464
      7          6           0       -4.709346   -1.524652    0.578574
      8          1           0       -4.194463   -2.449664    0.817920
      9          1           0       -5.282123   -1.685844   -0.330722
     10          1           0       -5.407524   -1.333423    1.386316
     11          6           0       -1.903925    0.603022   -1.010576
     12          8           0       -0.851225    0.853549   -0.471269
     13          7           0       -1.770790   -1.658448   -0.219960
     14          1           0       -2.232038   -2.303916    0.400887
     15          1           0       -1.451339   -2.204324   -1.007088
     16         29           0       -0.128982   -0.900209    0.704753
     17          1           0        4.410730   -0.735283    0.537089
     18          1           0        3.817966    0.499088    2.599539
     19          1           0        3.821486    2.018292    1.707699
     20          6           0        4.242626    1.016295    1.746554
     21          6           0        4.028513    0.277731    0.426834
     22          1           0        4.465733    2.012951   -0.783949
     23          6           0        4.813470    0.988323   -0.674188
     24          1           0        4.732053    0.495561   -1.632546
     25          8           0        2.997707   -1.010444   -1.935888
     26          6           0        2.525362    0.184286    0.084564
     27          1           0        5.306958    1.114551    1.930179
     28          7           0        1.645166   -0.087145    1.234937
     29          6           0        2.152358   -0.844918   -0.964960
     30          8           0        1.102458   -1.453276   -0.912561
     31          1           0        2.658460   -1.650747   -2.567604
     32          1           0        5.863264    1.023590   -0.402294
     33         17           0       -0.822640   -1.283616    2.847406
     34          1           0       -3.226282   -0.188485    1.350354
     35          1           0       -3.230625   -0.943370   -1.577024
     36          8           0       -2.435503    1.363839   -1.927933
     37          1           0       -1.890309    2.141305   -2.073715
     38          1           0        2.206630    1.136473   -0.336242
     39          1           0        2.077142   -0.749495    1.863287
     40          1           0        1.502066    0.753279    1.772463
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546540   0.000000
     3  C    2.560367   1.524820   0.000000
     4  H    2.877461   2.184306   1.084223   0.000000
     5  H    3.485925   2.140255   1.084598   1.748994   0.000000
     6  H    2.803869   2.171217   1.086398   1.758315   1.755527
     7  C    2.517285   1.526761   2.497263   3.458760   2.662243
     8  H    2.781001   2.197931   3.469469   4.335136   3.674794
     9  H    2.794094   2.164016   2.749329   3.780760   2.995136
    10  H    3.459742   2.148012   2.711745   3.683007   2.421585
    11  C    1.511528   2.531630   2.935886   2.675240   3.962820
    12  O    2.391372   3.275460   3.783675   3.333305   4.702827
    13  N    1.476569   2.486539   3.840664   4.143376   4.616990
    14  H    2.054073   2.504280   4.007923   4.492670   4.595343
    15  H    2.054473   3.307635   4.578737   4.898363   5.416839
    16  Cu   2.949051   3.698838   4.849461   4.749101   5.566989
    17  H    7.234626   8.194076   9.156321   8.778783   9.920906
    18  H    7.398407   7.940367   8.764629   8.276374   9.331238
    19  H    7.446935   8.052160   8.618921   7.953341   9.251056
    20  C    7.552550   8.234765   8.971688   8.411170   9.622120
    21  C    6.897763   7.824581   8.641976   8.158464   9.414796
    22  H    7.655704   8.649043   9.161150   8.496286  10.001244
    23  C    7.704789   8.755194   9.433072   8.868926  10.279278
    24  H    7.597064   8.787643   9.493618   8.989554  10.404978
    25  O    5.868727   7.200796   8.097555   7.814944   9.047980
    26  C    5.362041   6.327677   7.148735   6.707022   7.957571
    27  H    8.616929   9.316675  10.052976   9.478637  10.699006
    28  N    4.795428   5.483864   6.405751   6.036635   7.085916
    29  C    4.886834   6.106444   7.053979   6.779874   7.952692
    30  O    3.919499   5.177327   6.255673   6.140715   7.146927
    31  H    5.794397   7.213266   8.152429   7.971404   9.129697
    32  H    8.744934   9.765002  10.461888   9.888390  11.282748
    33  Cl   4.055072   3.937196   5.135248   5.184994   5.439484
    34  H    2.132001   1.087573   2.134568   2.462072   2.486698
    35  H    1.084643   2.158825   2.881086   3.352868   3.818005
    36  O    2.366846   3.189081   3.014790   2.632378   4.075349
    37  H    3.208071   3.983567   3.692053   3.068674   4.693902
    38  H    5.243289   6.202537   6.810598   6.241153   7.652275
    39  H    5.429312   6.039523   7.082195   6.798044   7.692195
    40  H    5.071181   5.551662   6.303173   5.812760   6.905191
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.802461   0.000000
     8  H    3.811593   1.085375   0.000000
     9  H    2.614166   1.086681   1.756646   0.000000
    10  H    3.137621   1.084651   1.743727   1.757312   0.000000
    11  C    3.199714   3.863001   4.231886   4.136827   4.665846
    12  O    4.249464   4.652215   4.873445   5.108927   5.384545
    13  N    4.215381   3.048059   2.752709   3.513186   3.988934
    14  H    4.443003   2.603052   2.011535   3.196918   3.463616
    15  H    4.767516   3.686582   3.303873   3.924436   4.705130
    16  Cu   5.481715   4.624454   4.352213   5.314536   5.339963
    17  H    9.727638   9.154267   8.778800   9.777938   9.873048
    18  H    9.545549   8.994158   8.721717   9.806732   9.483653
    19  H    9.329722   9.306044   9.220075  10.037504   9.824047
    20  C    9.676478   9.378613   9.168409  10.116199   9.938629
    21  C    9.219022   8.923104   8.672311   9.545547   9.620562
    22  H    9.619719   9.927395   9.873192  10.435862  10.648449
    23  C    9.901534   9.928166   9.756486  10.449409  10.681989
    24  H    9.859303   9.905065   9.714002  10.331360  10.736374
    25  O    8.375697   8.123151   7.834675   8.460988   9.043741
    26  C    7.696241   7.450202   7.254761   8.039072   8.180995
    27  H   10.753550  10.445984  10.208710  11.184031  11.004022
    28  N    7.103456   6.548058   6.313214   7.279730   7.163558
    29  C    7.441592   7.065940   6.784984   7.508723   7.932146
    30  O    6.612844   6.000470   5.660807   6.415256   6.905003
    31  H    8.331638   8.012421   7.685220   8.249711   8.988563
    32  H   10.958566  10.919511  10.710290  11.470215  11.652695
    33  Cl   6.023595   4.506903   4.104592   5.490836   4.812320
    34  H    3.049333   2.140202   2.516703   3.048703   2.463736
    35  H    2.706137   2.677892   2.988924   2.512605   3.697622
    36  O    2.914598   4.449305   5.017615   4.467091   5.205034
    37  H    3.659502   5.331120   5.894716   5.402731   6.034596
    38  H    7.313652   7.466538   7.427413   8.002933   8.187975
    39  H    7.819905   6.950380   6.581520   7.736228   7.522546
    40  H    7.080963   6.722796   6.604578   7.509856   7.228131
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209046   0.000000
    13  N    2.399385   2.686799   0.000000
    14  H    3.248103   3.554840   1.007387   0.000000
    15  H    2.843596   3.161934   1.009753   1.613010   0.000000
    16  Cu   2.890066   2.231666   2.031146   2.546679   2.525815
    17  H    6.637861   5.588323   6.295757   6.826825   6.237501
    18  H    6.766371   5.599720   6.621083   7.020930   6.934103
    19  H    6.494023   5.285712   6.964757   7.552112   7.280332
    20  C    6.749270   5.558106   6.868959   7.399723   7.097617
    21  C    6.112756   4.994998   6.148093   6.772007   6.184296
    22  H    6.527772   5.450874   7.258890   8.056011   7.269591
    23  C    6.736840   5.669931   7.110851   7.850720   7.039294
    24  H    6.665928   5.713993   6.994435   7.776277   6.776054
    25  O    5.242659   4.520383   5.109098   5.872292   4.699152
    26  C    4.581839   3.486862   4.684584   5.378110   4.765639
    27  H    7.804264   6.615006   7.899819   8.417905   8.081897
    28  N    4.256138   3.166704   4.031684   4.543394   4.370065
    29  C    4.307208   3.485690   4.075285   4.818417   3.851804
    30  O    3.643667   3.055006   2.962659   3.683422   2.663623
    31  H    5.321576   4.794164   5.012958   5.758085   4.430813
    32  H    7.802315   6.716997   8.093539   8.789273   8.018019
    33  Cl   4.428613   3.947392   3.232371   3.002145   4.012492
    34  H    2.819415   3.169391   2.597140   2.522907   3.573733
    35  H    2.114788   3.180119   2.117564   2.600075   2.254039
    36  O    1.304976   2.211832   3.534577   4.349394   3.814226
    37  H    1.869964   2.303442   4.229517   5.099061   4.496096
    38  H    4.199519   3.073883   4.862610   5.664045   4.999170
    39  H    5.092867   4.073726   4.469082   4.808729   4.775538
    40  H    4.400984   3.253056   4.527446   5.017091   5.019554
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.545800   0.000000
    18  H    4.596374   2.475630   0.000000
    19  H    5.012958   3.049543   1.761640   0.000000
    20  C    4.885622   2.135203   1.084170   1.087597   0.000000
    21  C    4.330075   1.088322   2.194077   2.170951   1.527410
    22  H    5.640403   3.049747   3.762894   2.573595   2.728835
    23  C    5.467712   2.144811   3.456540   2.778175   2.487295
    24  H    5.571427   2.515063   4.329678   3.782205   3.453841
    25  O    4.094059   2.861462   4.849909   4.809114   4.383820
    26  C    2.933651   2.145927   2.845177   2.770936   2.530503
    27  H    5.925401   2.483105   1.744688   1.752962   1.084516
    28  N    2.022318   2.924965   2.631895   3.064757   2.868123
    29  C    2.827634   2.714483   4.157675   4.257589   3.896876
    30  O    2.106664   3.682617   4.849800   5.129392   4.798993
    31  H    4.363653   3.680713   5.715385   5.752625   5.313629
    32  H    6.390116   2.466969   3.670062   3.100058   2.691481
    33  Cl   2.284540   5.746860   4.977419   5.811148   5.670837
    34  H    3.242934   7.699633   7.187117   7.393821   7.575821
    35  H    3.850787   7.931147   8.319075   8.324249   8.410467
    36  O    4.168572   7.573213   7.768634   7.266088   7.630206
    37  H    4.480287   7.402308   7.557817   6.851191   7.312523
    38  H    3.269072   3.020635   3.409029   2.750101   2.915092
    39  H    2.496378   2.684145   2.265281   3.275300   2.796598
    40  H    2.556237   3.493178   2.472258   2.642756   2.753274
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160589   0.000000
    23  C    1.527531   1.087580   0.000000
    24  H    2.187113   1.758839   1.080690   0.000000
    25  O    2.881738   3.552884   2.980596   2.316900   0.000000
    26  C    1.544456   2.804170   2.541185   2.813333   2.394309
    27  H    2.143533   2.980145   2.653713   3.661512   4.979430
    28  N    2.542932   4.054861   3.852212   4.253336   3.568750
    29  C    2.591793   3.681289   3.244509   2.982848   1.297966
    30  O    3.654061   4.831448   4.448577   4.182141   2.198924
    31  H    3.816116   4.457617   3.897921   3.127421   0.961323
    32  H    2.147108   1.754305   1.085006   1.752704   3.834140
    33  Cl   5.641867   7.212558   7.023466   7.354594   6.127771
    34  H    7.328185   8.280620   8.373844   8.526471   7.086116
    35  H    7.628999   8.282677   8.321900   8.091838   6.239023
    36  O    6.964773   7.025462   7.366172   7.225996   5.929338
    37  H    6.690150   6.486852   6.944689   6.838039   5.817665
    38  H    2.153829   2.464184   2.632826   2.910143   2.791760
    39  H    2.631813   4.510469   4.116586   4.562846   3.917814
    40  H    2.901688   4.111610   4.123923   4.700353   4.370301
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.465396   0.000000
    28  N    1.473695   3.916140   0.000000
    29  C    1.516540   4.708806   2.381388   0.000000
    30  O    2.387577   5.687946   2.602421   1.214551   0.000000
    31  H    3.227856   5.906900   4.234494   1.863859   2.280198
    32  H    3.476069   2.399621   4.659036   4.192701   5.390781
    33  Cl   4.582265   6.645637   3.181457   4.855637   4.227546
    34  H    5.901067   8.651606   4.873869   5.892483   5.045639
    35  H    6.096218   9.456524   5.693294   5.418563   4.413290
    36  O    5.481940   8.654067   5.362925   5.182122   4.635114
    37  H    5.290202   8.299762   5.330362   5.146846   4.819331
    38  H    1.088727   3.840466   2.069078   2.079457   2.873698
    39  H    2.058326   3.729726   1.010017   2.830856   3.025004
    40  H    2.054237   3.825257   1.007831   3.235830   3.498275
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.702278   0.000000
    33  Cl   6.447882   7.783642   0.000000
    34  H    7.219335   9.335993   3.036111   0.000000
    35  H    6.013564   9.378047   5.048737   3.023147   0.000000
    36  O    5.953601   8.444695   5.693348   3.712439   2.465476
    37  H    5.942633   8.010046   6.089946   4.351665   3.399760
    38  H    3.598851   3.658973   5.016864   5.840946   5.952229
    39  H    4.558836   4.755146   3.108459   5.357625   6.328169
    40  H    5.094386   4.880849   3.272416   4.839667   6.041196
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960699   0.000000
    38  H    4.912695   4.562172   0.000000
    39  H    6.261270   6.292645   2.900271   0.000000
    40  H    5.437846   5.312995   2.256077   1.611611   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.57D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.653303    0.845949   -0.400077
      2          6           0       -3.693510   -0.037392    0.327566
      3          6           0       -4.398365    0.690536    1.467029
      4          1           0       -3.721648    0.962948    2.269143
      5          1           0       -5.156937    0.039245    1.887437
      6          1           0       -4.890022    1.593641    1.116408
      7          6           0       -4.724519   -0.558933   -0.670440
      8          1           0       -4.288176   -1.122755   -1.488822
      9          1           0       -5.295486    0.261796   -1.096205
     10          1           0       -5.416552   -1.222416   -0.163145
     11          6           0       -1.736890    1.550051    0.574163
     12          8           0       -0.675278    1.087624    0.921918
     13          7           0       -1.794979    0.024636   -1.276994
     14          1           0       -2.314720   -0.761153   -1.633692
     15          1           0       -1.508908    0.562105   -2.082532
     16         29           0       -0.111241   -0.648496   -0.361859
     17          1           0        4.429126   -0.618941   -0.582094
     18          1           0        3.907458   -2.104598    1.328253
     19          1           0        4.044193   -0.745272    2.440418
     20          6           0        4.383794   -1.143718    1.487119
     21          6           0        4.130198   -0.151310    0.354072
     22          1           0        4.720857    1.563917    1.527642
     23          6           0        4.984501    1.094154    0.582843
     24          1           0        4.877632    1.826811   -0.204358
     25          8           0        3.033524    1.663468   -1.597416
     26          6           0        2.629322    0.198667    0.252907
     27          1           0        5.449888   -1.325394    1.568435
     28          7           0        1.714296   -0.938060    0.458714
     29          6           0        2.190469    0.844047   -1.047395
     30          8           0        1.094916    0.628166   -1.525196
     31          1           0        2.653363    2.049424   -2.391555
     32          1           0        6.029862    0.808590    0.636813
     33         17           0       -0.863151   -2.762121    0.069818
     34          1           0       -3.150939   -0.883239    0.743469
     35          1           0       -3.174201    1.603039   -0.976210
     36          8           0       -2.193413    2.694021    1.005301
     37          1           0       -1.586174    3.076214    1.644152
     38          1           0        2.393194    0.934083    1.020198
     39          1           0        2.083420   -1.772997    0.026554
     40          1           0        1.630907   -1.147182    1.441078
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5655616      0.1905946      0.1685086
 Leave Link  202 at Sat Jul 24 17:45:32 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.6271836185 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2732
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       6.73%
 GePol: Cavity surface area                          =    367.470 Ang**2
 GePol: Cavity volume                                =    399.592 Ang**3
 Leave Link  301 at Sat Jul 24 17:45:32 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.72D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   597 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 17:45:34 2021, MaxMem=  4294967296 cpu:        32.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 17:45:35 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000306   -0.000068   -0.000347 Ang=  -0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75475727250    
 Leave Link  401 at Sat Jul 24 17:45:40 2021, MaxMem=  4294967296 cpu:        84.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22391472.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2702.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.20D-15 for   2452    330.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2702.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.06D-12 for   2236   2205.
 E= -2905.10480360584    
 DIIS: error= 6.58D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10480360584     IErMin= 1 ErrMin= 6.58D-04
 ErrMax= 6.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 1.62D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.58D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.474 Goal=   None    Shift=    0.000
 Gap=     0.472 Goal=   None    Shift=    0.000
 RMSDP=4.19D-04 MaxDP=5.67D-02              OVMax= 3.79D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.16D-04    CP:  1.00D+00
 E= -2905.10536422215     Delta-E=       -0.000560616310 Rises=F Damp=F
 DIIS: error= 9.34D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10536422215     IErMin= 2 ErrMin= 9.34D-05
 ErrMax= 9.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 1.62D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.941D-01 0.109D+01
 Coeff:     -0.941D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.51D-05 MaxDP=6.30D-03 DE=-5.61D-04 OVMax= 8.38D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.76D-05    CP:  1.00D+00  1.05D+00
 E= -2905.10538037603     Delta-E=       -0.000016153876 Rises=F Damp=F
 DIIS: error= 5.10D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10538037603     IErMin= 3 ErrMin= 5.10D-05
 ErrMax= 5.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 3.45D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.469D-01 0.417D+00 0.630D+00
 Coeff:     -0.469D-01 0.417D+00 0.630D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=6.60D-03 DE=-1.62D-05 OVMax= 2.91D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.69D-05    CP:  1.00D+00  1.02D+00  1.09D+00
 E= -2905.10538222270     Delta-E=       -0.000001846671 Rises=F Damp=F
 DIIS: error= 2.30D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10538222270     IErMin= 4 ErrMin= 2.30D-05
 ErrMax= 2.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.11D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.971D-03-0.469D-01 0.275D+00 0.773D+00
 Coeff:     -0.971D-03-0.469D-01 0.275D+00 0.773D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.60D-06 MaxDP=1.58D-03 DE=-1.85D-06 OVMax= 1.54D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.38D-06    CP:  1.00D+00  1.03D+00  1.16D+00  8.30D-01
 E= -2905.10538262501     Delta-E=       -0.000000402314 Rises=F Damp=F
 DIIS: error= 7.65D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10538262501     IErMin= 5 ErrMin= 7.65D-06
 ErrMax= 7.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 1.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-02-0.488D-01 0.104D+00 0.398D+00 0.544D+00
 Coeff:      0.218D-02-0.488D-01 0.104D+00 0.398D+00 0.544D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=2.84D-04 DE=-4.02D-07 OVMax= 7.06D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  1.00D+00  1.03D+00  1.17D+00  8.41D-01  9.94D-01
 E= -2905.10538268680     Delta-E=       -0.000000061790 Rises=F Damp=F
 DIIS: error= 6.35D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10538268680     IErMin= 6 ErrMin= 6.35D-06
 ErrMax= 6.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 2.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.783D-03-0.103D-01 0.125D-02 0.394D-01 0.168D+00 0.801D+00
 Coeff:      0.783D-03-0.103D-01 0.125D-02 0.394D-01 0.168D+00 0.801D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.76D-07 MaxDP=1.85D-04 DE=-6.18D-08 OVMax= 8.93D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.19D-07    CP:  1.00D+00  1.02D+00  1.17D+00  8.54D-01  1.05D+00
                    CP:  1.21D+00
 E= -2905.10538271665     Delta-E=       -0.000000029852 Rises=F Damp=F
 DIIS: error= 5.71D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10538271665     IErMin= 7 ErrMin= 5.71D-06
 ErrMax= 5.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 3.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-03 0.104D-01-0.332D-01-0.108D+00-0.913D-01 0.441D+00
 Coeff-Com:  0.781D+00
 Coeff:     -0.282D-03 0.104D-01-0.332D-01-0.108D+00-0.913D-01 0.441D+00
 Coeff:      0.781D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.27D-07 MaxDP=1.20D-04 DE=-2.99D-08 OVMax= 1.03D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.11D-07    CP:  1.00D+00  1.02D+00  1.17D+00  8.49D-01  1.13D+00
                    CP:  1.35D+00  1.15D+00
 E= -2905.10538274610     Delta-E=       -0.000000029444 Rises=F Damp=F
 DIIS: error= 5.16D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10538274610     IErMin= 8 ErrMin= 5.16D-06
 ErrMax= 5.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 2.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.606D-03 0.112D-01-0.169D-01-0.737D-01-0.142D+00-0.285D+00
 Coeff-Com:  0.322D+00 0.118D+01
 Coeff:     -0.606D-03 0.112D-01-0.169D-01-0.737D-01-0.142D+00-0.285D+00
 Coeff:      0.322D+00 0.118D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.94D-07 MaxDP=8.60D-05 DE=-2.94D-08 OVMax= 1.63D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  1.00D+00  1.03D+00  1.17D+00  8.44D-01  1.18D+00
                    CP:  1.51D+00  1.45D+00  1.86D+00
 E= -2905.10538278419     Delta-E=       -0.000000038097 Rises=F Damp=F
 DIIS: error= 4.21D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10538278419     IErMin= 9 ErrMin= 4.21D-06
 ErrMax= 4.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-04-0.719D-02 0.341D-01 0.101D+00 0.439D-01-0.758D+00
 Coeff-Com: -0.840D+00 0.649D+00 0.178D+01
 Coeff:      0.239D-04-0.719D-02 0.341D-01 0.101D+00 0.439D-01-0.758D+00
 Coeff:     -0.840D+00 0.649D+00 0.178D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.49D-07 MaxDP=2.11D-04 DE=-3.81D-08 OVMax= 3.41D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.40D-07    CP:  1.00D+00  1.02D+00  1.17D+00  8.59D-01  1.18D+00
                    CP:  1.66D+00  2.36D+00  3.00D+00  2.67D+00
 E= -2905.10538283824     Delta-E=       -0.000000054048 Rises=F Damp=F
 DIIS: error= 2.39D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10538283824     IErMin=10 ErrMin= 2.39D-06
 ErrMax= 2.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 1.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.448D-03-0.999D-02 0.202D-01 0.756D-01 0.107D+00 0.194D-01
 Coeff-Com: -0.426D+00-0.625D+00 0.372D+00 0.147D+01
 Coeff:      0.448D-03-0.999D-02 0.202D-01 0.756D-01 0.107D+00 0.194D-01
 Coeff:     -0.426D+00-0.625D+00 0.372D+00 0.147D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.78D-07 MaxDP=9.02D-05 DE=-5.40D-08 OVMax= 2.89D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.89D-07    CP:  1.00D+00  1.02D+00  1.17D+00  8.51D-01  1.16D+00
                    CP:  1.71D+00  2.74D+00  3.00D+00  3.00D+00  2.48D+00
 E= -2905.10538285801     Delta-E=       -0.000000019771 Rises=F Damp=F
 DIIS: error= 8.08D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10538285801     IErMin=11 ErrMin= 8.08D-07
 ErrMax= 8.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-10 BMatP= 3.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-03-0.100D-02-0.207D-02-0.262D-02 0.179D-01 0.159D+00
 Coeff-Com:  0.894D-01-0.310D+00-0.276D+00 0.364D+00 0.962D+00
 Coeff:      0.108D-03-0.100D-02-0.207D-02-0.262D-02 0.179D-01 0.159D+00
 Coeff:      0.894D-01-0.310D+00-0.276D+00 0.364D+00 0.962D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.49D-07 MaxDP=6.68D-05 DE=-1.98D-08 OVMax= 7.24D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  1.00D+00  1.02D+00  1.17D+00  8.54D-01  1.16D+00
                    CP:  1.73D+00  2.90D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.19D+00
 E= -2905.10538285934     Delta-E=       -0.000000001326 Rises=F Damp=F
 DIIS: error= 7.84D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10538285934     IErMin=12 ErrMin= 7.84D-07
 ErrMax= 7.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 5.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.432D-04 0.153D-02-0.466D-02-0.156D-01-0.128D-01 0.565D-01
 Coeff-Com:  0.124D+00-0.179D-01-0.173D+00-0.127D+00 0.385D+00 0.784D+00
 Coeff:     -0.432D-04 0.153D-02-0.466D-02-0.156D-01-0.128D-01 0.565D-01
 Coeff:      0.124D+00-0.179D-01-0.173D+00-0.127D+00 0.385D+00 0.784D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.91D-08 MaxDP=5.70D-06 DE=-1.33D-09 OVMax= 1.73D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.58D-08    CP:  1.00D+00  1.02D+00  1.17D+00  8.54D-01  1.16D+00
                    CP:  1.74D+00  2.92D+00  3.00D+00  3.00D+00  2.86D+00
                    CP:  1.25D+00  1.19D+00
 E= -2905.10538285963     Delta-E=       -0.000000000286 Rises=F Damp=F
 DIIS: error= 7.11D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10538285963     IErMin=13 ErrMin= 7.11D-07
 ErrMax= 7.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-11 BMatP= 1.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04 0.202D-03 0.234D-03 0.143D-03-0.323D-02-0.266D-01
 Coeff-Com: -0.122D-01 0.483D-01 0.466D-01-0.588D-01-0.161D+00 0.800D-02
 Coeff-Com:  0.116D+01
 Coeff:     -0.193D-04 0.202D-03 0.234D-03 0.143D-03-0.323D-02-0.266D-01
 Coeff:     -0.122D-01 0.483D-01 0.466D-01-0.588D-01-0.161D+00 0.800D-02
 Coeff:      0.116D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.10D-08 MaxDP=3.89D-06 DE=-2.86D-10 OVMax= 7.41D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.25D-08    CP:  1.00D+00  1.02D+00  1.17D+00  8.54D-01  1.16D+00
                    CP:  1.74D+00  2.93D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.26D+00  1.25D+00  1.36D+00
 E= -2905.10538285983     Delta-E=       -0.000000000202 Rises=F Damp=F
 DIIS: error= 6.18D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10538285983     IErMin=14 ErrMin= 6.18D-07
 ErrMax= 6.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 7.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.353D-04-0.134D-02 0.428D-02 0.141D-01 0.110D-01-0.565D-01
 Coeff-Com: -0.107D+00 0.190D-01 0.164D+00 0.105D+00-0.380D+00-0.701D+00
 Coeff-Com:  0.228D+00 0.170D+01
 Coeff:      0.353D-04-0.134D-02 0.428D-02 0.141D-01 0.110D-01-0.565D-01
 Coeff:     -0.107D+00 0.190D-01 0.164D+00 0.105D+00-0.380D+00-0.701D+00
 Coeff:      0.228D+00 0.170D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.20D-08 MaxDP=7.71D-06 DE=-2.02D-10 OVMax= 1.28D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.61D-08    CP:  1.00D+00  1.02D+00  1.17D+00  8.54D-01  1.16D+00
                    CP:  1.74D+00  2.95D+00  3.00D+00  3.00D+00  2.86D+00
                    CP:  1.28D+00  1.38D+00  1.93D+00  2.15D+00
 E= -2905.10538286000     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 4.11D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10538286000     IErMin=15 ErrMin= 4.11D-07
 ErrMax= 4.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 5.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.420D-04-0.110D-02 0.267D-02 0.929D-02 0.101D-01-0.135D-01
 Coeff-Com: -0.588D-01-0.313D-01 0.637D-01 0.123D+00-0.101D+00-0.463D+00
 Coeff-Com: -0.956D+00 0.112D+01 0.129D+01
 Coeff:      0.420D-04-0.110D-02 0.267D-02 0.929D-02 0.101D-01-0.135D-01
 Coeff:     -0.588D-01-0.313D-01 0.637D-01 0.123D+00-0.101D+00-0.463D+00
 Coeff:     -0.956D+00 0.112D+01 0.129D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.60D-08 MaxDP=7.31D-06 DE=-1.73D-10 OVMax= 1.62D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.53D-08    CP:  1.00D+00  1.02D+00  1.17D+00  8.54D-01  1.16D+00
                    CP:  1.73D+00  2.97D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.29D+00  1.50D+00  2.38D+00  3.00D+00  2.05D+00
 E= -2905.10538286011     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 1.73D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10538286011     IErMin=16 ErrMin= 1.73D-07
 ErrMax= 1.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-12 BMatP= 3.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-05 0.163D-03-0.861D-03-0.258D-02-0.112D-02 0.218D-01
 Coeff-Com:  0.209D-01-0.164D-01-0.521D-01 0.299D-02 0.136D+00 0.141D+00
 Coeff-Com: -0.522D+00-0.329D+00 0.561D+00 0.104D+01
 Coeff:      0.135D-05 0.163D-03-0.861D-03-0.258D-02-0.112D-02 0.218D-01
 Coeff:      0.209D-01-0.164D-01-0.521D-01 0.299D-02 0.136D+00 0.141D+00
 Coeff:     -0.522D+00-0.329D+00 0.561D+00 0.104D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.23D-08 MaxDP=5.69D-06 DE=-1.13D-10 OVMax= 8.92D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00  1.02D+00  1.17D+00  8.54D-01  1.16D+00
                    CP:  1.72D+00  2.96D+00  3.00D+00  3.00D+00  2.86D+00
                    CP:  1.30D+00  1.51D+00  2.58D+00  3.00D+00  2.69D+00
                    CP:  1.77D+00
 E= -2905.10538286017     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 3.65D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10538286017     IErMin=17 ErrMin= 3.65D-08
 ErrMax= 3.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 9.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.814D-05 0.286D-03-0.867D-03-0.283D-02-0.251D-02 0.110D-01
 Coeff-Com:  0.176D-01 0.300D-02-0.324D-01-0.251D-01 0.706D-01 0.150D+00
 Coeff-Com: -0.343D-02-0.352D+00-0.450D-01 0.380D+00 0.832D+00
 Coeff:     -0.814D-05 0.286D-03-0.867D-03-0.283D-02-0.251D-02 0.110D-01
 Coeff:      0.176D-01 0.300D-02-0.324D-01-0.251D-01 0.706D-01 0.150D+00
 Coeff:     -0.343D-02-0.352D+00-0.450D-01 0.380D+00 0.832D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.24D-09 MaxDP=8.93D-07 DE=-6.00D-11 OVMax= 2.04D-06

 Error on total polarization charges =  0.01659
 SCF Done:  E(UBHandHLYP) =  -2905.10538286     A.U. after   17 cycles
            NFock= 17  Conv=0.92D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900718824793D+03 PE=-1.120746312878D+04 EE= 3.235011737504D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sat Jul 24 17:53:46 2021, MaxMem=  4294967296 cpu:      7736.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10657728D+03


 **** Warning!!: The largest beta MO coefficient is  0.10148523D+03

 Leave Link  801 at Sat Jul 24 17:53:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 17:53:48 2021, MaxMem=  4294967296 cpu:        23.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 17:53:48 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 18:08:23 2021, MaxMem=  4294967296 cpu:     13905.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.65D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.27D+01 4.68D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.26D-01 1.59D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.28D-03 7.55D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.14D-05 6.91D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.41D-07 4.87D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.91D-09 4.88D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.31D-11 3.85D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.88D-13 3.18D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.71D-15 4.60D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.11D-16 1.06D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 19:37:08 2021, MaxMem=  4294967296 cpu:     85015.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Sat Jul 24 19:37:28 2021, MaxMem=  4294967296 cpu:       302.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 19:37:28 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 19:47:21 2021, MaxMem=  4294967296 cpu:      9476.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.29954215D+00 3.42272574D+00-1.03016863D+00
 Polarizability= 2.39717626D+02 6.78203045D+00 2.17391842D+02
                 7.48163293D+00-2.87562689D+00 1.95474230D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000675   -0.000001925    0.000002784
      2        6           0.000000541    0.000002934    0.000001969
      3        6           0.000000729   -0.000001066   -0.000004652
      4        1          -0.000000576    0.000000639   -0.000007443
      5        1           0.000000149    0.000002342   -0.000006943
      6        1           0.000000239   -0.000005400   -0.000005985
      7        6           0.000006277    0.000006871    0.000009885
      8        1           0.000003638    0.000001463    0.000008877
      9        1          -0.000000734   -0.000000429    0.000007550
     10        1          -0.000000405    0.000008793    0.000008288
     11        6           0.000006593   -0.000002804   -0.000007743
     12        8           0.000010935   -0.000014631   -0.000003888
     13        7          -0.000007807   -0.000000856    0.000016594
     14        1          -0.000005082    0.000001182    0.000011723
     15        1          -0.000004334   -0.000008601    0.000008782
     16       29          -0.000015518    0.000020093   -0.000001648
     17        1           0.000006198    0.000010217    0.000003125
     18        1          -0.000006607    0.000015657   -0.000009120
     19        1          -0.000000209    0.000013682   -0.000015547
     20        6          -0.000002726    0.000001279   -0.000003622
     21        6          -0.000003778   -0.000005335   -0.000003014
     22        1          -0.000002530   -0.000005378   -0.000006346
     23        6          -0.000002399   -0.000003544   -0.000010323
     24        1          -0.000000241   -0.000002980    0.000000547
     25        8          -0.000004141   -0.000016239    0.000007773
     26        6          -0.000002721    0.000015992   -0.000004913
     27        1           0.000000017    0.000008958   -0.000006802
     28        7           0.000010165   -0.000013527    0.000000844
     29        6          -0.000005320   -0.000009654    0.000018668
     30        8           0.000007805   -0.000010343    0.000000781
     31        1          -0.000000281   -0.000018031    0.000006353
     32        1          -0.000000161   -0.000002170   -0.000003805
     33       17           0.000011309    0.000013954    0.000002388
     34        1          -0.000010743    0.000007742    0.000000412
     35        1           0.000001141   -0.000007756    0.000005664
     36        8          -0.000001531   -0.000009707   -0.000006661
     37        1          -0.000001518   -0.000009788   -0.000007494
     38        1           0.000004949    0.000001636    0.000000224
     39        1           0.000004639    0.000011664   -0.000000817
     40        1           0.000004716    0.000005066   -0.000006467
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000020093 RMS     0.000007613
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 19:47:22 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000047061 RMS     0.000008516
 Search for a local minimum.
 Step number  12 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .85163D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.92D-06 DEPred=-5.31D-06 R= 3.61D-01
 Trust test= 3.61D-01 RLast= 6.74D-02 DXMaxT set to 9.97D-01
 ITU=  0  1  1  0  0  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00089   0.00096   0.00126   0.00217   0.00252
     Eigenvalues ---    0.00286   0.00315   0.00350   0.00414   0.00455
     Eigenvalues ---    0.00728   0.01277   0.01928   0.01981   0.02007
     Eigenvalues ---    0.02712   0.03592   0.03659   0.03699   0.03780
     Eigenvalues ---    0.03988   0.04133   0.04305   0.04359   0.04378
     Eigenvalues ---    0.04541   0.04645   0.04717   0.04739   0.04756
     Eigenvalues ---    0.04827   0.04872   0.04904   0.04930   0.05017
     Eigenvalues ---    0.05100   0.05215   0.05379   0.05571   0.05860
     Eigenvalues ---    0.05936   0.06071   0.06399   0.06677   0.07914
     Eigenvalues ---    0.08598   0.09096   0.09544   0.11053   0.11602
     Eigenvalues ---    0.12696   0.12719   0.13111   0.13129   0.13767
     Eigenvalues ---    0.13932   0.14490   0.14638   0.15028   0.15113
     Eigenvalues ---    0.15804   0.15911   0.16074   0.16168   0.17497
     Eigenvalues ---    0.18544   0.19076   0.19282   0.19788   0.20134
     Eigenvalues ---    0.21389   0.21728   0.25698   0.25791   0.26205
     Eigenvalues ---    0.28049   0.28898   0.29539   0.30955   0.31679
     Eigenvalues ---    0.31876   0.32650   0.33824   0.34446   0.34920
     Eigenvalues ---    0.34949   0.35039   0.35049   0.35187   0.35249
     Eigenvalues ---    0.35336   0.35594   0.35632   0.35676   0.35988
     Eigenvalues ---    0.36196   0.36325   0.36371   0.36546   0.36883
     Eigenvalues ---    0.38580   0.41876   0.46880   0.47011   0.47765
     Eigenvalues ---    0.47904   0.48979   0.50990   0.54995   0.55078
     Eigenvalues ---    0.72740   0.86113   0.88069   1.21689
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9
 RFO step:  Lambda=-6.84129706D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  3.10D-04 SmlDif=  1.00D-05
 RMS Error=  0.6511356511D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.95043    0.02903    0.00261    0.01793
 Iteration  1 RMS(Cart)=  0.00438081 RMS(Int)=  0.00000385
 Iteration  2 RMS(Cart)=  0.00000837 RMS(Int)=  0.00000224
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000224
 ITry= 1 IFail=0 DXMaxC= 1.87D-02 DCOld= 1.00D+10 DXMaxT= 9.97D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92254   0.00000  -0.00004   0.00005   0.00001   2.92255
    R2        2.85637   0.00000   0.00000  -0.00002  -0.00002   2.85636
    R3        2.79031  -0.00001   0.00000   0.00000   0.00001   2.79032
    R4        2.04968   0.00000   0.00001  -0.00002  -0.00001   2.04967
    R5        2.88149   0.00000   0.00000   0.00000  -0.00001   2.88149
    R6        2.88516  -0.00001  -0.00001   0.00001   0.00000   2.88516
    R7        2.05522  -0.00001  -0.00001   0.00002   0.00001   2.05523
    R8        2.04889   0.00000   0.00000  -0.00002  -0.00001   2.04887
    R9        2.04959   0.00000   0.00000  -0.00001  -0.00001   2.04959
   R10        2.05300   0.00000   0.00000   0.00000   0.00000   2.05300
   R11        2.05106   0.00000   0.00001   0.00000   0.00000   2.05106
   R12        2.05353   0.00000   0.00000   0.00000   0.00000   2.05353
   R13        2.04969   0.00000   0.00000   0.00000   0.00000   2.04969
   R14        2.28477   0.00001   0.00001   0.00006   0.00007   2.28484
   R15        2.46605   0.00000  -0.00002  -0.00008  -0.00010   2.46595
   R16        1.90369   0.00000   0.00000   0.00000   0.00000   1.90369
   R17        1.90816   0.00000   0.00000   0.00001   0.00001   1.90817
   R18        3.83831   0.00000   0.00002  -0.00020  -0.00018   3.83813
   R19        3.82163   0.00000   0.00015  -0.00035  -0.00020   3.82142
   R20        4.31716  -0.00001  -0.00001   0.00011   0.00010   4.31726
   R21        2.05663  -0.00001  -0.00002  -0.00001  -0.00004   2.05659
   R22        2.04878   0.00000   0.00000   0.00001   0.00001   2.04879
   R23        2.05526   0.00001   0.00000   0.00002   0.00002   2.05528
   R24        2.88639  -0.00001  -0.00004  -0.00001  -0.00005   2.88634
   R25        2.04944   0.00000   0.00000   0.00000   0.00000   2.04944
   R26        2.88661   0.00000   0.00001  -0.00003  -0.00002   2.88659
   R27        2.91860  -0.00001   0.00004  -0.00015  -0.00012   2.91848
   R28        2.05523   0.00000   0.00000  -0.00001  -0.00001   2.05522
   R29        2.04221  -0.00001   0.00002   0.00001   0.00004   2.04224
   R30        2.05036   0.00000   0.00000   0.00000   0.00000   2.05037
   R31        2.45280   0.00000   0.00000   0.00006   0.00006   2.45286
   R32        1.81664   0.00000  -0.00001   0.00000   0.00000   1.81663
   R33        2.78488  -0.00001  -0.00002  -0.00003  -0.00005   2.78483
   R34        2.86584   0.00001  -0.00002   0.00009   0.00007   2.86592
   R35        2.05740   0.00000  -0.00002   0.00004   0.00001   2.05741
   R36        1.90866   0.00000   0.00001  -0.00002  -0.00001   1.90865
   R37        1.90453   0.00000   0.00000  -0.00001  -0.00001   1.90452
   R38        2.29517   0.00000   0.00000  -0.00006  -0.00006   2.29511
   R39        1.81546   0.00000   0.00001   0.00000   0.00001   1.81546
    A1        1.95045   0.00002   0.00001   0.00012   0.00013   1.95058
    A2        1.93125   0.00001   0.00007  -0.00007   0.00000   1.93125
    A3        1.90242  -0.00001   0.00002  -0.00008  -0.00007   1.90236
    A4        1.86446  -0.00003  -0.00010   0.00005  -0.00005   1.86441
    A5        1.88429   0.00001   0.00001  -0.00004  -0.00003   1.88426
    A6        1.93046   0.00001  -0.00002   0.00002   0.00000   1.93047
    A7        1.97125   0.00000  -0.00004   0.00005   0.00001   1.97126
    A8        1.91959  -0.00001  -0.00003  -0.00002  -0.00005   1.91954
    A9        1.86356   0.00001   0.00002   0.00011   0.00013   1.86369
   A10        1.91707   0.00000   0.00003  -0.00006  -0.00003   1.91704
   A11        1.89244   0.00000   0.00001  -0.00004  -0.00003   1.89240
   A12        1.89778   0.00000   0.00002  -0.00004  -0.00002   1.89776
   A13        1.96521   0.00000  -0.00001   0.00002   0.00001   1.96522
   A14        1.90318   0.00000   0.00002  -0.00004  -0.00003   1.90315
   A15        1.94428   0.00000   0.00000  -0.00003  -0.00003   1.94426
   A16        1.87617   0.00000   0.00000   0.00002   0.00003   1.87619
   A17        1.88848   0.00000   0.00000   0.00002   0.00002   1.88850
   A18        1.88363   0.00000  -0.00001   0.00001   0.00000   1.88363
   A19        1.98106   0.00000  -0.00003   0.00007   0.00004   1.98109
   A20        1.93150   0.00000  -0.00001  -0.00002  -0.00003   1.93147
   A21        1.91143   0.00000   0.00002  -0.00005  -0.00002   1.91140
   A22        1.88404   0.00000  -0.00001   0.00001   0.00000   1.88404
   A23        1.86647   0.00000   0.00002  -0.00001   0.00001   1.86649
   A24        1.88600   0.00000   0.00001   0.00000   0.00001   1.88601
   A25        2.14073  -0.00001  -0.00006  -0.00003  -0.00008   2.14064
   A26        1.99237   0.00001   0.00005   0.00005   0.00010   1.99247
   A27        2.15009   0.00001   0.00000  -0.00002  -0.00002   2.15007
   A28        1.92224   0.00002   0.00015  -0.00014   0.00001   1.92225
   A29        1.92026   0.00001  -0.00014   0.00014   0.00001   1.92027
   A30        1.98082  -0.00005  -0.00013  -0.00010  -0.00023   1.98059
   A31        1.85343  -0.00001  -0.00004   0.00002  -0.00003   1.85341
   A32        1.90574   0.00002   0.00029  -0.00034  -0.00005   1.90569
   A33        1.87652   0.00001  -0.00013   0.00043   0.00030   1.87682
   A34        1.68999   0.00002   0.00016  -0.00018  -0.00002   1.68997
   A35        1.65887  -0.00002   0.00024   0.00001   0.00025   1.65913
   A36        1.89225   0.00000   0.00002   0.00001   0.00003   1.89228
   A37        1.97599   0.00000  -0.00009   0.00000  -0.00009   1.97591
   A38        1.86964   0.00000   0.00002   0.00003   0.00005   1.86969
   A39        1.93942  -0.00001   0.00005  -0.00004   0.00001   1.93944
   A40        1.87821   0.00000   0.00000  -0.00003  -0.00003   1.87818
   A41        1.90463   0.00000   0.00000   0.00003   0.00002   1.90466
   A42        1.88948   0.00000  -0.00003  -0.00001  -0.00004   1.88944
   A43        1.90239   0.00000  -0.00006   0.00010   0.00004   1.90243
   A44        1.88382   0.00001   0.00006   0.00009   0.00015   1.88397
   A45        1.90266   0.00000   0.00008   0.00000   0.00008   1.90274
   A46        1.93603  -0.00002   0.00012   0.00004   0.00015   1.93618
   A47        1.94823   0.00001  -0.00017  -0.00021  -0.00038   1.94786
   A48        1.92485  -0.00001   0.00000  -0.00012  -0.00012   1.92473
   A49        1.96965   0.00001  -0.00005  -0.00001  -0.00006   1.96960
   A50        1.90889   0.00000   0.00004   0.00011   0.00014   1.90904
   A51        1.89230   0.00000   0.00001  -0.00002  -0.00002   1.89228
   A52        1.87971   0.00000   0.00000   0.00004   0.00004   1.87975
   A53        1.88593   0.00000   0.00000   0.00002   0.00002   1.88595
   A54        1.92481   0.00000   0.00002  -0.00002   0.00000   1.92481
   A55        2.00364  -0.00001   0.00026   0.00002   0.00028   2.00392
   A56        2.01951   0.00001  -0.00016   0.00021   0.00006   2.01957
   A57        1.89406  -0.00001  -0.00018   0.00017  -0.00001   1.89406
   A58        1.84244  -0.00001   0.00006  -0.00026  -0.00019   1.84225
   A59        1.86287   0.00000  -0.00007  -0.00011  -0.00017   1.86270
   A60        1.82766   0.00001   0.00007  -0.00008   0.00000   1.82766
   A61        1.97510   0.00001  -0.00012  -0.00044  -0.00055   1.97455
   A62        1.84902   0.00001   0.00047   0.00035   0.00081   1.84984
   A63        1.92893  -0.00002  -0.00036   0.00021  -0.00016   1.92877
   A64        1.92940  -0.00001   0.00017  -0.00018   0.00000   1.92940
   A65        1.92575   0.00000  -0.00017   0.00009  -0.00007   1.92568
   A66        1.85019   0.00000   0.00004   0.00001   0.00003   1.85022
   A67        2.03090   0.00001  -0.00003  -0.00001  -0.00004   2.03086
   A68        2.13104  -0.00001   0.00003   0.00010   0.00013   2.13116
   A69        2.12080   0.00001   0.00000  -0.00009  -0.00008   2.12072
   A70        1.92551   0.00000   0.00001   0.00003   0.00004   1.92555
   A71        3.34886   0.00000   0.00041  -0.00016   0.00024   3.34910
   A72        3.13354   0.00004   0.00082   0.00018   0.00100   3.13454
    D1        0.84415   0.00001   0.00008   0.00037   0.00045   0.84460
    D2        2.99266   0.00001   0.00007   0.00032   0.00038   2.99305
    D3       -1.23431   0.00001   0.00008   0.00032   0.00041  -1.23391
    D4        2.91954  -0.00001   0.00001   0.00047   0.00048   2.92002
    D5       -1.21513  -0.00001   0.00000   0.00042   0.00041  -1.21472
    D6        0.84107  -0.00001   0.00001   0.00042   0.00044   0.84151
    D7       -1.23708   0.00000   0.00005   0.00040   0.00045  -1.23663
    D8        0.91144   0.00000   0.00003   0.00034   0.00038   0.91181
    D9        2.96765   0.00000   0.00005   0.00035   0.00040   2.96804
   D10        1.61791   0.00001  -0.00012   0.00105   0.00093   1.61885
   D11       -1.52159   0.00001  -0.00014   0.00104   0.00090  -1.52069
   D12       -0.49668   0.00000  -0.00015   0.00103   0.00088  -0.49579
   D13        2.64701   0.00000  -0.00017   0.00102   0.00085   2.64786
   D14       -2.57335   0.00001  -0.00008   0.00100   0.00091  -2.57244
   D15        0.57033   0.00001  -0.00010   0.00098   0.00088   0.57121
   D16        0.55349   0.00000   0.00082  -0.00132  -0.00049   0.55300
   D17        2.59080   0.00000   0.00078  -0.00129  -0.00051   2.59029
   D18       -1.58908  -0.00001   0.00043  -0.00070  -0.00027  -1.58935
   D19        2.68024   0.00000   0.00082  -0.00118  -0.00036   2.67988
   D20       -1.56564   0.00001   0.00078  -0.00115  -0.00038  -1.56602
   D21        0.53766   0.00000   0.00042  -0.00056  -0.00014   0.53752
   D22       -1.55651   0.00000   0.00076  -0.00118  -0.00041  -1.55693
   D23        0.48079   0.00000   0.00072  -0.00115  -0.00043   0.48036
   D24        2.58410  -0.00001   0.00037  -0.00056  -0.00019   2.58390
   D25       -1.12701  -0.00001   0.00007  -0.00053  -0.00046  -1.12747
   D26        3.07538  -0.00001   0.00006  -0.00055  -0.00048   3.07490
   D27        0.99827  -0.00001   0.00006  -0.00051  -0.00045   0.99783
   D28        3.00627   0.00000   0.00012  -0.00051  -0.00038   3.00588
   D29        0.92547   0.00000   0.00011  -0.00052  -0.00041   0.92506
   D30       -1.15164   0.00000   0.00011  -0.00048  -0.00037  -1.15201
   D31        0.93465   0.00000   0.00008  -0.00039  -0.00032   0.93434
   D32       -1.14614   0.00000   0.00007  -0.00041  -0.00034  -1.14648
   D33        3.05993   0.00000   0.00007  -0.00037  -0.00030   3.05963
   D34        1.00120   0.00000  -0.00006  -0.00016  -0.00022   1.00098
   D35       -1.12020   0.00000  -0.00001  -0.00021  -0.00022  -1.12042
   D36        3.08557   0.00000  -0.00003  -0.00016  -0.00019   3.08537
   D37       -3.10200   0.00000  -0.00011  -0.00015  -0.00026  -3.10226
   D38        1.05979   0.00000  -0.00007  -0.00019  -0.00026   1.05953
   D39       -1.01763   0.00000  -0.00009  -0.00015  -0.00023  -1.01787
   D40       -1.03369   0.00000  -0.00007  -0.00026  -0.00033  -1.03402
   D41        3.12810   0.00000  -0.00003  -0.00031  -0.00034   3.12777
   D42        1.05068   0.00000  -0.00005  -0.00026  -0.00031   1.05037
   D43        3.10355   0.00000   0.00012  -0.00017  -0.00006   3.10349
   D44       -0.03594   0.00000   0.00010  -0.00019  -0.00009  -0.03603
   D45        1.75152   0.00001  -0.00034   0.00316   0.00282   1.75434
   D46       -0.40013   0.00000  -0.00066   0.00366   0.00300  -0.39713
   D47       -2.40382   0.00000  -0.00069   0.00358   0.00290  -2.40093
   D48       -1.45877   0.00001  -0.00045   0.00213   0.00168  -1.45709
   D49        2.73198   0.00000  -0.00106   0.00230   0.00124   2.73322
   D50        0.67141   0.00000  -0.00129   0.00200   0.00070   0.67211
   D51        2.61136   0.00002  -0.00071   0.00293   0.00223   2.61359
   D52        0.51892   0.00001  -0.00132   0.00310   0.00179   0.52071
   D53       -1.54165   0.00000  -0.00154   0.00280   0.00125  -1.54040
   D54        0.60772   0.00000  -0.00091   0.00253   0.00163   0.60935
   D55       -1.48471  -0.00001  -0.00151   0.00270   0.00119  -1.48352
   D56        2.73790  -0.00001  -0.00174   0.00240   0.00065   2.73855
   D57        3.02677   0.00000  -0.00030  -0.00099  -0.00129   3.02548
   D58        0.91003   0.00000  -0.00076  -0.00075  -0.00151   0.90851
   D59       -1.08667  -0.00001  -0.00088  -0.00104  -0.00192  -1.08858
   D60       -0.94713   0.00000  -0.00001  -0.00053  -0.00054  -0.94767
   D61       -3.01436  -0.00001   0.00004  -0.00065  -0.00061  -3.01497
   D62        1.11673   0.00000   0.00011  -0.00040  -0.00030   1.11643
   D63       -3.08152   0.00000  -0.00002  -0.00051  -0.00053  -3.08206
   D64        1.13443   0.00000   0.00003  -0.00063  -0.00060   1.13383
   D65       -1.01766   0.00000   0.00010  -0.00039  -0.00029  -1.01795
   D66        1.13327   0.00000  -0.00004  -0.00047  -0.00051   1.13276
   D67       -0.93396   0.00000   0.00001  -0.00059  -0.00059  -0.93454
   D68       -3.08605   0.00000   0.00008  -0.00035  -0.00027  -3.08632
   D69       -3.11529   0.00000   0.00040   0.00048   0.00087  -3.11441
   D70        1.04865   0.00000   0.00042   0.00060   0.00102   1.04968
   D71       -1.05118   0.00000   0.00042   0.00052   0.00094  -1.05024
   D72       -1.05617   0.00001   0.00037   0.00053   0.00090  -1.05527
   D73        3.10777   0.00001   0.00039   0.00065   0.00105   3.10882
   D74        1.00793   0.00001   0.00039   0.00057   0.00096   1.00889
   D75        1.08863  -0.00001   0.00046   0.00043   0.00090   1.08953
   D76       -1.03061  -0.00001   0.00049   0.00056   0.00105  -1.02956
   D77       -3.13045  -0.00001   0.00049   0.00047   0.00096  -3.12948
   D78        1.37276   0.00000   0.00146   0.00012   0.00158   1.37434
   D79       -0.78103   0.00001   0.00128   0.00028   0.00156  -0.77947
   D80       -2.82832  -0.00001   0.00141   0.00012   0.00153  -2.82679
   D81       -0.69453   0.00000   0.00139   0.00006   0.00145  -0.69308
   D82       -2.84832   0.00001   0.00122   0.00021   0.00143  -2.84689
   D83        1.38758  -0.00001   0.00135   0.00006   0.00141   1.38898
   D84       -2.82018   0.00001   0.00132   0.00018   0.00150  -2.81868
   D85        1.30922   0.00001   0.00114   0.00034   0.00148   1.31070
   D86       -0.73807   0.00000   0.00127   0.00018   0.00145  -0.73662
   D87       -3.09837  -0.00001   0.00000  -0.00017  -0.00017  -3.09855
   D88        0.01133   0.00000   0.00004   0.00001   0.00005   0.01137
   D89       -2.74947  -0.00003  -0.00095  -0.00255  -0.00350  -2.75297
   D90       -0.67870  -0.00001  -0.00031  -0.00252  -0.00283  -0.68153
   D91        1.36224  -0.00002  -0.00026  -0.00257  -0.00283   1.35940
   D92       -0.50384  -0.00002  -0.00092  -0.00246  -0.00338  -0.50722
   D93        1.56693   0.00000  -0.00028  -0.00243  -0.00271   1.56422
   D94       -2.67532  -0.00001  -0.00023  -0.00248  -0.00271  -2.67803
   D95        1.43430  -0.00001  -0.00084  -0.00270  -0.00354   1.43075
   D96       -2.77812   0.00000  -0.00020  -0.00267  -0.00287  -2.78099
   D97       -0.73718   0.00000  -0.00015  -0.00272  -0.00287  -0.74006
   D98       -0.62857   0.00000   0.00088   0.00243   0.00330  -0.62527
   D99        2.54471   0.00000   0.00084   0.00224   0.00308   2.54779
   D100      -2.86475   0.00001   0.00060   0.00245   0.00305  -2.86170
   D101       0.30853   0.00000   0.00056   0.00227   0.00283   0.31136
   D102       1.45546   0.00000   0.00062   0.00270   0.00332   1.45878
   D103      -1.65444   0.00000   0.00058   0.00252   0.00310  -1.65134
         Item               Value     Threshold  Converged?
 Maximum Force            0.000047     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.018728     0.001800     NO 
 RMS     Displacement     0.004382     0.001200     NO 
 Predicted change in Energy=-3.922480D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 19:47:22 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.719766   -0.623055   -0.674492
      2          6           0       -3.771308   -0.328066    0.420518
      3          6           0       -4.581180    0.933626    0.142476
      4          1           0       -3.972596    1.830823    0.156174
      5          1           0       -5.340472    1.042879    0.909214
      6          1           0       -5.082956    0.878565   -0.819527
      7          6           0       -4.709804   -1.522004    0.577773
      8          1           0       -4.196221   -2.447865    0.816640
      9          1           0       -5.282680   -1.681874   -0.331696
     10          1           0       -5.407823   -1.330278    1.385534
     11          6           0       -1.900669    0.602335   -1.009442
     12          8           0       -0.847226    0.850173   -0.470263
     13          7           0       -1.771589   -1.659803   -0.220200
     14          1           0       -2.233982   -2.304689    0.400401
     15          1           0       -1.453123   -2.205968   -1.007534
     16         29           0       -0.128859   -0.904485    0.705055
     17          1           0        4.413050   -0.731783    0.535515
     18          1           0        3.817229    0.500055    2.598649
     19          1           0        3.815522    2.019520    1.707186
     20          6           0        4.239785    1.018813    1.745556
     21          6           0        4.027131    0.279870    0.425843
     22          1           0        4.457453    2.017168   -0.784253
     23          6           0        4.808451    0.993521   -0.675770
     24          1           0        4.727000    0.501202   -1.634373
     25          8           0        3.000816   -1.016942   -1.932835
     26          6           0        2.524151    0.181366    0.084518
     27          1           0        5.303921    1.120354    1.928545
     28          7           0        1.645113   -0.091425    1.235422
     29          6           0        2.153681   -0.850208   -0.963631
     30          8           0        1.104274   -1.459382   -0.911572
     31          1           0        2.663217   -1.658853   -2.563799
     32          1           0        5.858555    1.031723   -0.405470
     33         17           0       -0.820760   -1.293527    2.847317
     34          1           0       -3.225299   -0.188082    1.350631
     35          1           0       -3.229839   -0.941407   -1.577220
     36          8           0       -2.431051    1.365211   -1.925708
     37          1           0       -1.884420    2.141799   -2.070808
     38          1           0        2.202236    1.132090   -0.337191
     39          1           0        2.078145   -0.753745    1.863069
     40          1           0        1.501772    0.748619    1.773469
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546547   0.000000
     3  C    2.560382   1.524817   0.000000
     4  H    2.877691   2.184307   1.084216   0.000000
     5  H    3.485909   2.140231   1.084595   1.749002   0.000000
     6  H    2.803671   2.171196   1.086398   1.758319   1.755522
     7  C    2.517246   1.526759   2.497228   3.458710   2.661996
     8  H    2.780886   2.197956   3.469463   4.335135   3.674666
     9  H    2.794125   2.163993   2.749142   3.780658   2.994575
    10  H    3.459700   2.147991   2.711788   3.682901   2.421423
    11  C    1.511519   2.531742   2.936291   2.675953   3.963276
    12  O    2.391342   3.275972   3.784815   3.334972   4.704184
    13  N    1.476572   2.486548   3.840730   4.143737   4.617032
    14  H    2.054086   2.504159   4.007811   4.492759   4.595147
    15  H    2.054486   3.307542   4.578681   4.898739   5.416679
    16  Cu   2.948754   3.698738   4.849568   4.749473   5.567299
    17  H    7.235537   8.195116   9.155558   8.776668   9.920698
    18  H    7.396426   7.938257   8.760938   8.271517   9.328040
    19  H    7.440805   8.045288   8.609999   7.943300   9.242446
    20  C    7.549021   8.230883   8.965855   8.404088   9.616724
    21  C    6.895406   7.822101   8.637749   8.153147   9.411047
    22  H    7.648221   8.640839   9.150397   8.484388   9.990815
    23  C    7.699829   8.749897   9.425406   8.860022  10.272061
    24  H    7.592078   8.782454   9.486116   8.980920  10.397944
    25  O    5.870573   7.202395   8.099278   7.816790   9.049706
    26  C    5.359277   6.324969   7.145277   6.703250   7.954535
    27  H    8.613642   9.312994  10.046897   9.471000  10.693369
    28  N    4.794014   5.482489   6.404060   6.034772   7.084592
    29  C    4.887297   6.106881   7.054352   6.780350   7.953216
    30  O    3.921598   5.179348   6.257947   6.143300   7.149218
    31  H    5.798177   7.216665   8.156357   7.975594   9.133466
    32  H    8.740609   9.760407  10.454565   9.879551  11.275935
    33  Cl   4.056956   3.940458   5.139760   5.190172   5.444523
    34  H    2.132109   1.087581   2.134545   2.461942   2.486779
    35  H    1.084639   2.158780   2.880838   3.352850   3.817658
    36  O    2.366876   3.188769   3.014416   2.631993   4.074973
    37  H    3.208102   3.983375   3.691994   3.068653   4.693873
    38  H    5.236450   6.195918   6.803249   6.233793   7.645516
    39  H    5.429203   6.039724   7.081968   6.797422   7.692436
    40  H    5.069062   5.549334   6.300530   5.809950   6.902885
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.802575   0.000000
     8  H    3.811624   1.085377   0.000000
     9  H    2.614138   1.086683   1.756647   0.000000
    10  H    3.137965   1.084651   1.743737   1.757316   0.000000
    11  C    3.199894   3.863069   4.231767   4.137021   4.665943
    12  O    4.250200   4.652431   4.873289   5.109179   5.384923
    13  N    4.215170   3.047762   2.752257   3.512930   3.988629
    14  H    4.442745   2.602643   2.011004   3.196626   3.463124
    15  H    4.767115   3.686052   3.303137   3.923893   4.704600
    16  Cu   5.481487   4.624131   4.351771   5.314232   5.339645
    17  H    9.726432   9.157112   8.783138   9.780690   9.875742
    18  H    9.541514   8.993495   8.722452   9.805920   9.482792
    19  H    9.320352   9.300492   9.216216  10.031681   9.818080
    20  C    9.670203   9.376280   9.167712  10.113656   9.936005
    21  C    9.214286   8.922100   8.672761   9.544364   9.619353
    22  H    9.608176   9.920658   9.868406  10.428705  10.641289
    23  C    9.893119   9.924536   9.754719  10.445432  10.678074
    24  H    9.850970   9.901526   9.712278  10.327462  10.732604
    25  O    8.377337   8.124771   7.836102   8.462983   9.045162
    26  C    7.692299   7.448146   7.253431   8.036884   8.178871
    27  H   10.746980  10.444201  10.208880  11.182008  11.001906
    28  N    7.101451   6.547063   6.312636   7.278716   7.162485
    29  C    7.441662   7.066446   6.785508   7.509358   7.932552
    30  O    6.614854   6.002131   5.662073   6.417082   6.906575
    31  H    8.335716   8.015587   7.687769   8.253489   8.991489
    32  H   10.950414  10.916891  10.709791  11.467178  11.649808
    33  Cl   6.027441   4.508625   4.104861   5.492328   4.814489
    34  H    3.049297   2.140190   2.516834   3.048681   2.463583
    35  H    2.705631   2.677944   2.988959   2.512722   3.697667
    36  O    2.914285   4.449286   5.017554   4.467369   5.204916
    37  H    3.659521   5.331156   5.894641   5.403069   6.034565
    38  H    7.305542   7.460407   7.422106   7.996398   8.181933
    39  H    7.819343   6.951148   6.582760   7.736935   7.523307
    40  H    7.078076   6.720796   6.603042   7.507850   7.225982
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209083   0.000000
    13  N    2.399340   2.686440   0.000000
    14  H    3.248005   3.554476   1.007388   0.000000
    15  H    2.843741   3.161608   1.009758   1.613000   0.000000
    16  Cu   2.889519   2.230751   2.031050   2.546552   2.525964
    17  H    6.635496   5.584324   6.299372   6.831934   6.242291
    18  H    6.761889   5.594456   6.621615   7.022538   6.935684
    19  H    6.485624   5.277298   6.961900   7.550031   7.278947
    20  C    6.743045   5.551214   6.868465   7.400322   7.098445
    21  C    6.107605   4.988748   6.148566   6.773635   6.186044
    22  H    6.517528   5.440596   7.255290   8.053394   7.267712
    23  C    6.728793   5.661224   7.109473   7.850618   7.039467
    24  H    6.657835   5.705167   6.992960   7.776156   6.776106
    25  O    5.243975   4.520250   5.110992   5.874129   4.701865
    26  C    4.577445   3.481561   4.683604   5.377740   4.765569
    27  H    7.797836   6.607866   7.899951   8.419390   8.083478
    28  N    4.253621   3.163498   4.031439   4.543476   4.370493
    29  C    4.306940   3.484271   4.076258   4.819510   3.853445
    30  O    3.645537   3.055675   2.964584   3.685074   2.665873
    31  H    5.325228   4.795968   5.015970   5.760741   4.434585
    32  H    7.794532   6.708551   8.093068   8.790349   8.019087
    33  Cl   4.431150   3.949998   3.232321   3.001174   4.011522
    34  H    2.819459   3.169994   2.597450   2.523028   3.573991
    35  H    2.114759   3.179931   2.117567   2.600241   2.253970
    36  O    1.304925   2.211807   3.534736   4.349458   3.814801
    37  H    1.869950   2.303435   4.229617   5.099051   4.496626
    38  H    4.191228   3.065355   4.857946   5.659993   4.995361
    39  H    5.091290   4.071214   4.470057   4.810329   4.776941
    40  H    4.398022   3.249991   4.526600   5.016360   5.019459
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.548352   0.000000
    18  H    4.596742   2.475672   0.000000
    19  H    5.011209   3.049512   1.761671   0.000000
    20  C    4.885363   2.135137   1.084173   1.087606   0.000000
    21  C    4.330463   1.088303   2.193998   2.170945   1.527384
    22  H    5.638116   3.049671   3.762386   2.572810   2.728374
    23  C    5.466821   2.144814   3.456567   2.777960   2.487337
    24  H    5.570300   2.515399   4.329684   3.781812   3.453871
    25  O    4.094627   2.858053   4.847902   4.809740   4.382910
    26  C    2.933019   2.145968   2.845078   2.771191   2.530566
    27  H    5.925538   2.482861   1.744725   1.752950   1.084519
    28  N    2.022210   2.925988   2.631790   3.064200   2.867959
    29  C    2.827975   2.714076   4.156975   4.257971   3.896764
    30  O    2.107608   3.683946   4.849863   5.129475   4.799293
    31  H    4.364649   3.677923   5.713449   5.753221   5.312816
    32  H    6.389937   2.466757   3.670752   3.100491   2.692118
    33  Cl   2.284593   5.749152   4.978927   5.811307   5.671853
    34  H    3.243138   7.700935   7.185282   7.387408   7.572321
    35  H    3.850484   7.932298   8.317263   8.318145   8.407057
    36  O    4.168037   7.569460   7.762687   7.255737   7.622220
    37  H    4.479649   7.396521   7.550361   6.839410   7.302851
    38  H    3.266178   3.020486   3.409813   2.751309   2.915866
    39  H    2.496915   2.686012   2.266606   3.276244   2.797938
    40  H    2.556016   3.492801   2.470636   2.640648   2.751454
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160489   0.000000
    23  C    1.527518   1.087576   0.000000
    24  H    2.187074   1.758839   1.080709   0.000000
    25  O    2.880695   3.556242   2.981563   2.318092   0.000000
    26  C    1.544394   2.804030   2.540799   2.812370   2.394340
    27  H    2.143530   2.979943   2.654061   3.662046   4.978211
    28  N    2.543087   4.053949   3.851814   4.252642   3.568244
    29  C    2.591820   3.682579   3.244997   2.982981   1.297997
    30  O    3.654691   4.831813   4.448962   4.182161   2.199000
    31  H    3.815346   4.460852   3.898945   3.128717   0.961322
    32  H    2.147202   1.754328   1.085007   1.752733   3.833607
    33  Cl   5.642798   7.211694   7.023585   7.354199   6.126238
    34  H    7.326115   8.273181   8.369207   8.521997   7.087501
    35  H    7.626756   8.275048   8.316891   8.086760   6.241253
    36  O    6.958152   7.012807   7.356011   7.215891   5.931264
    37  H    6.681802   6.472257   6.932474   6.825900   5.819125
    38  H    2.153774   2.463581   2.631767   2.907772   2.793233
    39  H    2.632969   4.510806   4.117428   4.563269   3.915287
    40  H    2.900562   4.109404   4.122241   4.698585   4.370472
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.465437   0.000000
    28  N    1.473670   3.916083   0.000000
    29  C    1.516578   4.708696   2.381224   0.000000
    30  O    2.387530   5.688439   2.602576   1.214519   0.000000
    31  H    3.227899   5.905800   4.234082   1.863886   2.280338
    32  H    3.475837   2.400646   4.659086   4.192768   5.391190
    33  Cl   4.582226   6.647006   3.181790   4.854601   4.226407
    34  H    5.898789   8.648329   4.872734   5.893016   5.047670
    35  H    6.093472   9.453376   5.691976   5.419142   4.415419
    36  O    5.476909   8.645521   5.360005   5.182031   4.637384
    37  H    5.284338   8.289175   5.326918   5.146281   4.821268
    38  H    1.088735   3.841113   2.068934   2.079493   2.872483
    39  H    2.058299   3.731242   1.010012   2.829353   3.024067
    40  H    2.054164   3.823424   1.007826   3.236193   3.498960
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.701890   0.000000
    33  Cl   6.446063   7.784643   0.000000
    34  H    7.222226   9.332107   3.040376   0.000000
    35  H    6.017988   9.373642   5.050166   3.023215   0.000000
    36  O    5.958498   8.434448   5.695937   3.711866   2.465765
    37  H    5.947184   7.997455   6.092683   4.351154   3.399992
    38  H    3.599952   3.658334   5.016295   5.835215   5.945124
    39  H    4.556170   4.756644   3.108659   5.358086   6.328152
    40  H    5.094778   4.879496   3.273785   4.837500   6.039160
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960702   0.000000
    38  H    4.903579   4.552548   0.000000
    39  H    6.259206   6.289792   2.900502   0.000000
    40  H    5.434262   5.309022   2.256675   1.611624   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.12D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.652483    0.846144   -0.400875
      2          6           0       -3.692756   -0.033854    0.330726
      3          6           0       -4.395733    0.698409    1.468566
      4          1           0       -3.718019    0.972380    2.269294
      5          1           0       -5.154793    0.049351    1.891530
      6          1           0       -4.886532    1.601067    1.115597
      7          6           0       -4.725329   -0.557538   -0.664534
      8          1           0       -4.290420   -1.124202   -1.481718
      9          1           0       -5.296074    0.262405   -1.092113
     10          1           0       -5.417345   -1.218879   -0.154429
     11          6           0       -1.733886    1.552125    0.569930
     12          8           0       -0.671871    1.089870    0.916809
     13          7           0       -1.796286    0.021272   -1.276533
     14          1           0       -2.317275   -0.765203   -1.629885
     15          1           0       -1.511045    0.555896   -2.084262
     16         29           0       -0.112075   -0.650495   -0.361475
     17          1           0        4.431144   -0.618395   -0.575082
     18          1           0        3.905766   -2.098423    1.338670
     19          1           0        4.037549   -0.735170    2.446667
     20          6           0        4.380339   -1.136358    1.495652
     21          6           0        4.128460   -0.148186    0.358561
     22          1           0        4.712718    1.571494    1.528627
     23          6           0        4.979659    1.099667    0.585790
     24          1           0        4.873009    1.829887   -0.203728
     25          8           0        3.036049    1.652806   -1.606500
     26          6           0        2.627426    0.199112    0.251634
     27          1           0        5.446462   -1.316236    1.580549
     28          7           0        1.713167   -0.937674    0.460323
     29          6           0        2.191115    0.837677   -1.052926
     30          8           0        1.095973    0.620336   -1.530927
     31          1           0        2.657526    2.034648   -2.403405
     32          1           0        6.025516    0.816563    0.643017
     33         17           0       -0.863183   -2.764041    0.072262
     34          1           0       -3.150665   -0.878943    0.748811
     35          1           0       -3.173324    1.602109   -0.978528
     36          8           0       -2.188836    2.697393    0.999130
     37          1           0       -1.580194    3.080748    1.635952
     38          1           0        2.388142    0.937816    1.014788
     39          1           0        2.083192   -1.773624    0.030911
     40          1           0        1.629394   -1.143839    1.443274
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5648676      0.1906727      0.1686157
 Leave Link  202 at Sat Jul 24 19:47:23 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.6869137042 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2739
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     188
 GePol: Fraction of low-weight points (<1% of avg)   =       6.86%
 GePol: Cavity surface area                          =    367.456 Ang**2
 GePol: Cavity volume                                =    399.628 Ang**3
 Leave Link  301 at Sat Jul 24 19:47:23 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.72D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   597 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 19:47:24 2021, MaxMem=  4294967296 cpu:        15.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 19:47:24 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001486    0.000005    0.000152 Ang=   0.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Sat Jul 24 19:47:26 2021, MaxMem=  4294967296 cpu:        21.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22506363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2714.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.79D-15 for   2494    766.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2714.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.11D-12 for   2458   2410.
 E= -2905.10534377769    
 DIIS: error= 1.32D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10534377769     IErMin= 1 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.25D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.474 Goal=   None    Shift=    0.000
 Gap=     0.472 Goal=   None    Shift=    0.000
 RMSDP=1.12D-04 MaxDP=1.93D-02              OVMax= 1.08D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.11D-04    CP:  1.00D+00
 E= -2905.10538594339     Delta-E=       -0.000042165696 Rises=F Damp=F
 DIIS: error= 2.27D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10538594339     IErMin= 2 ErrMin= 2.27D-05
 ErrMax= 2.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-06 BMatP= 1.25D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.742D-01 0.107D+01
 Coeff:     -0.742D-01 0.107D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.84D-06 MaxDP=9.26D-04 DE=-4.22D-05 OVMax= 2.88D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.92D-06    CP:  1.00D+00  1.03D+00
 E= -2905.10538694544     Delta-E=       -0.000001002053 Rises=F Damp=F
 DIIS: error= 3.88D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10538694544     IErMin= 2 ErrMin= 2.27D-05
 ErrMax= 3.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-06 BMatP= 3.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.585D-01 0.569D+00 0.489D+00
 Coeff:     -0.585D-01 0.569D+00 0.489D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.36D-06 MaxDP=8.42D-04 DE=-1.00D-06 OVMax= 1.63D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.09D-06    CP:  1.00D+00  1.02D+00  1.00D+00
 E= -2905.10538752506     Delta-E=       -0.000000579623 Rises=F Damp=F
 DIIS: error= 6.90D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10538752506     IErMin= 4 ErrMin= 6.90D-06
 ErrMax= 6.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 3.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-03-0.616D-01 0.112D+00 0.950D+00
 Coeff:     -0.111D-03-0.616D-01 0.112D+00 0.950D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.04D-06 MaxDP=5.40D-04 DE=-5.80D-07 OVMax= 8.85D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.97D-07    CP:  1.00D+00  1.01D+00  1.12D+00  1.11D+00
 E= -2905.10538757695     Delta-E=       -0.000000051885 Rises=F Damp=F
 DIIS: error= 5.53D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10538757695     IErMin= 5 ErrMin= 5.53D-06
 ErrMax= 5.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-02-0.533D-01 0.244D-01 0.403D+00 0.624D+00
 Coeff:      0.262D-02-0.533D-01 0.244D-01 0.403D+00 0.624D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.49D-07 MaxDP=2.05D-04 DE=-5.19D-08 OVMax= 4.92D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.95D-07    CP:  1.00D+00  1.02D+00  1.12D+00  1.10D+00  8.85D-01
 E= -2905.10538759095     Delta-E=       -0.000000014000 Rises=F Damp=F
 DIIS: error= 5.14D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10538759095     IErMin= 6 ErrMin= 5.14D-06
 ErrMax= 5.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.772D-03-0.123D-02-0.198D-01-0.109D+00 0.217D+00 0.912D+00
 Coeff:      0.772D-03-0.123D-02-0.198D-01-0.109D+00 0.217D+00 0.912D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.42D-07 MaxDP=4.69D-05 DE=-1.40D-08 OVMax= 7.31D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  1.00D+00  1.01D+00  1.12D+00  1.13D+00  1.03D+00
                    CP:  1.33D+00
 E= -2905.10538760681     Delta-E=       -0.000000015859 Rises=F Damp=F
 DIIS: error= 4.72D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10538760681     IErMin= 7 ErrMin= 4.72D-06
 ErrMax= 4.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.891D-03 0.272D-01-0.244D-01-0.273D+00-0.193D+00 0.544D+00
 Coeff-Com:  0.920D+00
 Coeff:     -0.891D-03 0.272D-01-0.244D-01-0.273D+00-0.193D+00 0.544D+00
 Coeff:      0.920D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.63D-07 MaxDP=7.46D-05 DE=-1.59D-08 OVMax= 9.11D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  1.00D+00  1.01D+00  1.13D+00  1.14D+00  1.23D+00
                    CP:  1.50D+00  1.64D+00
 E= -2905.10538762358     Delta-E=       -0.000000016773 Rises=F Damp=F
 DIIS: error= 4.05D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10538762358     IErMin= 8 ErrMin= 4.05D-06
 ErrMax= 4.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-09 BMatP= 8.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-02 0.160D-01 0.105D-01-0.896D-02-0.328D+00-0.767D+00
 Coeff-Com:  0.377D+00 0.170D+01
 Coeff:     -0.138D-02 0.160D-01 0.105D-01-0.896D-02-0.328D+00-0.767D+00
 Coeff:      0.377D+00 0.170D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.50D-07 MaxDP=5.06D-05 DE=-1.68D-08 OVMax= 1.87D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.35D-07    CP:  1.00D+00  1.01D+00  1.13D+00  1.14D+00  1.39D+00
                    CP:  1.94D+00  3.00D+00  2.43D+00
 E= -2905.10538764950     Delta-E=       -0.000000025921 Rises=F Damp=F
 DIIS: error= 2.63D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10538764950     IErMin= 9 ErrMin= 2.63D-06
 ErrMax= 2.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 5.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-03-0.182D-01 0.269D-01 0.249D+00 0.191D-01-0.862D+00
 Coeff-Com: -0.665D+00 0.794D+00 0.146D+01
 Coeff:      0.202D-03-0.182D-01 0.269D-01 0.249D+00 0.191D-01-0.862D+00
 Coeff:     -0.665D+00 0.794D+00 0.146D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.46D-07 MaxDP=5.55D-05 DE=-2.59D-08 OVMax= 2.17D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.34D-07    CP:  1.00D+00  1.01D+00  1.13D+00  1.13D+00  1.48D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  2.58D+00
 E= -2905.10538766540     Delta-E=       -0.000000015897 Rises=F Damp=F
 DIIS: error= 9.42D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10538766540     IErMin=10 ErrMin= 9.42D-07
 ErrMax= 9.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-10 BMatP= 2.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.593D-03-0.129D-01 0.557D-02 0.923D-01 0.132D+00-0.261D-01
 Coeff-Com: -0.369D+00-0.345D+00 0.509D+00 0.102D+01
 Coeff:      0.593D-03-0.129D-01 0.557D-02 0.923D-01 0.132D+00-0.261D-01
 Coeff:     -0.369D+00-0.345D+00 0.509D+00 0.102D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.85D-07 MaxDP=2.92D-05 DE=-1.59D-08 OVMax= 8.65D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00  1.01D+00  1.14D+00  1.12D+00  1.49D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
 E= -2905.10538766745     Delta-E=       -0.000000002049 Rises=F Damp=F
 DIIS: error= 2.52D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10538766745     IErMin=11 ErrMin= 2.52D-07
 ErrMax= 2.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 4.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.777D-04-0.261D-03-0.179D-02-0.102D-01 0.211D-01 0.839D-01
 Coeff-Com:  0.836D-02-0.144D+00-0.669D-01 0.180D+00 0.929D+00
 Coeff:      0.777D-04-0.261D-03-0.179D-02-0.102D-01 0.211D-01 0.839D-01
 Coeff:      0.836D-02-0.144D+00-0.669D-01 0.180D+00 0.929D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.12D-08 MaxDP=7.11D-06 DE=-2.05D-09 OVMax= 8.68D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.85D-08    CP:  1.00D+00  1.01D+00  1.13D+00  1.12D+00  1.49D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.28D+00
 E= -2905.10538766731     Delta-E=        0.000000000141 Rises=F Damp=F
 DIIS: error= 2.62D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2905.10538766745     IErMin=11 ErrMin= 2.52D-07
 ErrMax= 2.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 4.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-04 0.177D-02-0.164D-02-0.180D-01-0.980D-02 0.426D-01
 Coeff-Com:  0.535D-01-0.128D-01-0.102D+00-0.636D-01 0.407D+00 0.704D+00
 Coeff:     -0.515D-04 0.177D-02-0.164D-02-0.180D-01-0.980D-02 0.426D-01
 Coeff:      0.535D-01-0.128D-01-0.102D+00-0.636D-01 0.407D+00 0.704D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.81D-08 MaxDP=4.16D-06 DE= 1.41D-10 OVMax= 3.23D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.62D-09    CP:  1.00D+00  1.01D+00  1.13D+00  1.12D+00  1.49D+00
                    CP:  2.46D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.35D+00  1.18D+00
 E= -2905.10538766733     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 2.40D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2905.10538766745     IErMin=13 ErrMin= 2.40D-07
 ErrMax= 2.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 2.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-04 0.392D-03 0.291D-03 0.373D-03-0.844D-02-0.194D-01
 Coeff-Com:  0.335D-02 0.462D-01 0.569D-02-0.671D-01-0.240D+00 0.921D-01
 Coeff-Com:  0.119D+01
 Coeff:     -0.343D-04 0.392D-03 0.291D-03 0.373D-03-0.844D-02-0.194D-01
 Coeff:      0.335D-02 0.462D-01 0.569D-02-0.671D-01-0.240D+00 0.921D-01
 Coeff:      0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=5.13D-06 DE=-2.64D-11 OVMax= 4.21D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.48D-09    CP:  1.00D+00  1.01D+00  1.13D+00  1.12D+00  1.48D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.39D+00  1.37D+00  1.74D+00
 E= -2905.10538766725     Delta-E=        0.000000000083 Rises=F Damp=F
 DIIS: error= 2.05D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2905.10538766745     IErMin=14 ErrMin= 2.05D-07
 ErrMax= 2.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.497D-04-0.207D-02 0.218D-02 0.229D-01 0.928D-02-0.629D-01
 Coeff-Com: -0.630D-01 0.339D-01 0.130D+00 0.510D-01-0.616D+00-0.858D+00
 Coeff-Com:  0.556D+00 0.180D+01
 Coeff:      0.497D-04-0.207D-02 0.218D-02 0.229D-01 0.928D-02-0.629D-01
 Coeff:     -0.630D-01 0.339D-01 0.130D+00 0.510D-01-0.616D+00-0.858D+00
 Coeff:      0.556D+00 0.180D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.42D-08 MaxDP=2.85D-06 DE= 8.28D-11 OVMax= 9.41D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.58D-08    CP:  1.00D+00  1.01D+00  1.13D+00  1.12D+00  1.49D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.41D+00  1.61D+00  2.89D+00  2.35D+00
 E= -2905.10538766754     Delta-E=       -0.000000000286 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10538766754     IErMin=15 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 1.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.463D-04-0.107D-02 0.591D-03 0.808D-02 0.107D-01-0.875D-02
 Coeff-Com: -0.213D-01-0.279D-01 0.415D-01 0.689D-01-0.141D-01-0.357D+00
 Coeff-Com: -0.783D+00 0.605D+00 0.148D+01
 Coeff:      0.463D-04-0.107D-02 0.591D-03 0.808D-02 0.107D-01-0.875D-02
 Coeff:     -0.213D-01-0.279D-01 0.415D-01 0.689D-01-0.141D-01-0.357D+00
 Coeff:     -0.783D+00 0.605D+00 0.148D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.54D-08 MaxDP=2.94D-06 DE=-2.86D-10 OVMax= 9.59D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  1.00D+00  1.01D+00  1.13D+00  1.12D+00  1.49D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.43D+00  1.82D+00  3.00D+00  3.00D+00  1.80D+00
 E= -2905.10538766751     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 4.00D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2905.10538766754     IErMin=16 ErrMin= 4.00D-08
 ErrMax= 4.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-13 BMatP= 4.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-06 0.255D-03-0.429D-03-0.397D-02 0.529D-03 0.150D-01
 Coeff-Com:  0.111D-01-0.175D-01-0.244D-01 0.682D-02 0.173D+00 0.135D+00
 Coeff-Com: -0.408D+00-0.336D+00 0.467D+00 0.981D+00
 Coeff:      0.611D-06 0.255D-03-0.429D-03-0.397D-02 0.529D-03 0.150D-01
 Coeff:      0.111D-01-0.175D-01-0.244D-01 0.682D-02 0.173D+00 0.135D+00
 Coeff:     -0.408D+00-0.336D+00 0.467D+00 0.981D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.24D-09 MaxDP=1.26D-06 DE= 2.18D-11 OVMax= 3.21D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.51D-09    CP:  1.00D+00  1.01D+00  1.13D+00  1.12D+00  1.49D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.43D+00  1.85D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.37D+00
 E= -2905.10538766742     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 1.50D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2905.10538766754     IErMin=17 ErrMin= 1.50D-08
 ErrMax= 1.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 8.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.741D-05 0.261D-03-0.244D-03-0.263D-02-0.163D-02 0.626D-02
 Coeff-Com:  0.668D-02-0.467D-03-0.146D-01-0.913D-02 0.564D-01 0.101D+00
 Coeff-Com: -0.738D-04-0.206D+00-0.946D-01 0.315D+00 0.844D+00
 Coeff:     -0.741D-05 0.261D-03-0.244D-03-0.263D-02-0.163D-02 0.626D-02
 Coeff:      0.668D-02-0.467D-03-0.146D-01-0.913D-02 0.564D-01 0.101D+00
 Coeff:     -0.738D-04-0.206D+00-0.946D-01 0.315D+00 0.844D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.43D-09 MaxDP=4.45D-07 DE= 9.00D-11 OVMax= 5.87D-07

 Error on total polarization charges =  0.01659
 SCF Done:  E(UBHandHLYP) =  -2905.10538767     A.U. after   17 cycles
            NFock= 17  Conv=0.24D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900718855847D+03 PE=-1.120757856079D+04 EE= 3.235067403571D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sat Jul 24 19:55:28 2021, MaxMem=  4294967296 cpu:      7673.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10647615D+03


 **** Warning!!: The largest beta MO coefficient is  0.10124421D+03

 Leave Link  801 at Sat Jul 24 19:55:28 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 19:55:31 2021, MaxMem=  4294967296 cpu:        32.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 19:55:31 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 20:10:18 2021, MaxMem=  4294967296 cpu:     14007.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.65D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.27D+01 4.69D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.26D-01 1.59D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.29D-03 7.59D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.14D-05 6.92D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.42D-07 4.88D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.91D-09 4.92D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.31D-11 3.86D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.90D-13 3.19D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.03D-14 4.61D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.89D-16 1.17D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 21:38:24 2021, MaxMem=  4294967296 cpu:     84458.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Sat Jul 24 21:38:49 2021, MaxMem=  4294967296 cpu:       388.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 21:38:49 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 21:48:44 2021, MaxMem=  4294967296 cpu:      9502.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.29421326D+00 3.42276519D+00-1.03164942D+00
 Polarizability= 2.39686577D+02 6.81290003D+00 2.17365752D+02
                 7.44616096D+00-2.87490538D+00 1.95533118D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000067   -0.000004042    0.000001262
      2        6           0.000001680    0.000001234    0.000002969
      3        6          -0.000000215    0.000000909   -0.000005191
      4        1          -0.000001238    0.000000003   -0.000008925
      5        1           0.000000152    0.000004670   -0.000004718
      6        1          -0.000000461   -0.000002086   -0.000005144
      7        6           0.000000314    0.000001935    0.000005803
      8        1          -0.000001170    0.000005516    0.000012857
      9        1          -0.000000036   -0.000002183    0.000009402
     10        1          -0.000000004    0.000006411    0.000006510
     11        6          -0.000003842   -0.000001805   -0.000007663
     12        8          -0.000005555    0.000004940   -0.000007002
     13        7          -0.000000897   -0.000011578    0.000008461
     14        1          -0.000001172    0.000003997    0.000008526
     15        1           0.000002163   -0.000007233    0.000014619
     16       29          -0.000008647    0.000021884    0.000013250
     17        1           0.000006813    0.000004868    0.000004036
     18        1           0.000000786    0.000010920   -0.000000047
     19        1          -0.000000478    0.000002065   -0.000011503
     20        6          -0.000000158    0.000009087   -0.000006758
     21        6          -0.000000129   -0.000006119   -0.000001127
     22        1          -0.000001328   -0.000002766   -0.000009599
     23        6           0.000002294   -0.000003065   -0.000006361
     24        1          -0.000001488   -0.000007328   -0.000002820
     25        8           0.000000475   -0.000010956    0.000002106
     26        6           0.000000979    0.000014610   -0.000009149
     27        1           0.000000305    0.000009029   -0.000006351
     28        7           0.000003533   -0.000011167   -0.000004374
     29        6          -0.000008270   -0.000019601    0.000022617
     30        8           0.000009343   -0.000009768    0.000005454
     31        1          -0.000000867   -0.000017150    0.000009827
     32        1           0.000000191   -0.000003158   -0.000005760
     33       17           0.000006553    0.000010797    0.000001897
     34        1          -0.000000828    0.000005176   -0.000000074
     35        1           0.000000135   -0.000008065    0.000007130
     36        8           0.000001115   -0.000008029   -0.000007967
     37        1          -0.000001392   -0.000010934   -0.000009768
     38        1           0.000000103    0.000006243   -0.000012415
     39        1           0.000000862    0.000016136   -0.000003647
     40        1           0.000000313    0.000006602   -0.000000364
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000022617 RMS     0.000007252
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 21:48:45 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000037951 RMS     0.000006370
 Search for a local minimum.
 Step number  13 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .63699D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.81D-06 DEPred=-3.92D-07 R= 1.23D+01
 TightC=F SS=  1.41D+00  RLast= 1.54D-02 DXNew= 1.6768D+00 4.6181D-02
 Trust test= 1.23D+01 RLast= 1.54D-02 DXMaxT set to 9.97D-01
 ITU=  1  0  1  1  0  0  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00090   0.00104   0.00132   0.00220   0.00250
     Eigenvalues ---    0.00286   0.00315   0.00351   0.00414   0.00470
     Eigenvalues ---    0.00737   0.01284   0.01948   0.01982   0.02032
     Eigenvalues ---    0.02724   0.03599   0.03666   0.03704   0.03782
     Eigenvalues ---    0.03990   0.04137   0.04300   0.04360   0.04378
     Eigenvalues ---    0.04546   0.04646   0.04717   0.04739   0.04757
     Eigenvalues ---    0.04827   0.04872   0.04905   0.04931   0.05017
     Eigenvalues ---    0.05100   0.05221   0.05381   0.05586   0.05860
     Eigenvalues ---    0.05936   0.06072   0.06402   0.06688   0.07916
     Eigenvalues ---    0.08610   0.09090   0.09558   0.11053   0.11590
     Eigenvalues ---    0.12696   0.12721   0.13115   0.13129   0.13765
     Eigenvalues ---    0.13938   0.14494   0.14640   0.15028   0.15115
     Eigenvalues ---    0.15810   0.15910   0.16077   0.16167   0.17504
     Eigenvalues ---    0.18543   0.19085   0.19286   0.19800   0.20141
     Eigenvalues ---    0.21406   0.21730   0.25711   0.25791   0.26219
     Eigenvalues ---    0.28081   0.28908   0.29518   0.30962   0.31697
     Eigenvalues ---    0.31880   0.32642   0.33830   0.34437   0.34919
     Eigenvalues ---    0.34948   0.35038   0.35050   0.35189   0.35251
     Eigenvalues ---    0.35339   0.35594   0.35634   0.35675   0.35990
     Eigenvalues ---    0.36200   0.36330   0.36373   0.36545   0.36938
     Eigenvalues ---    0.38541   0.41833   0.46892   0.46996   0.47765
     Eigenvalues ---    0.47907   0.49000   0.50978   0.54996   0.55079
     Eigenvalues ---    0.73065   0.86115   0.88061   1.21395
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-2.21431384D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  3.10D-04 SmlDif=  1.00D-05
 RMS Error=  0.3687182654D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.06623   -0.06666   -0.03901    0.03258    0.00686
 Iteration  1 RMS(Cart)=  0.00181679 RMS(Int)=  0.00000122
 Iteration  2 RMS(Cart)=  0.00000188 RMS(Int)=  0.00000089
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000089
 ITry= 1 IFail=0 DXMaxC= 1.10D-02 DCOld= 1.00D+10 DXMaxT= 9.97D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92255   0.00000   0.00002   0.00001   0.00003   2.92258
    R2        2.85636   0.00001  -0.00003   0.00003   0.00000   2.85636
    R3        2.79032   0.00002  -0.00002   0.00001  -0.00001   2.79031
    R4        2.04967   0.00000   0.00000   0.00000   0.00000   2.04967
    R5        2.88149   0.00000  -0.00002   0.00001  -0.00001   2.88148
    R6        2.88516   0.00000   0.00000   0.00000   0.00001   2.88516
    R7        2.05523   0.00000   0.00000   0.00000   0.00000   2.05523
    R8        2.04887   0.00000   0.00001   0.00000   0.00000   2.04887
    R9        2.04959   0.00000   0.00000   0.00000   0.00000   2.04959
   R10        2.05300   0.00000  -0.00001   0.00000  -0.00001   2.05299
   R11        2.05106   0.00000   0.00002  -0.00001   0.00000   2.05107
   R12        2.05353   0.00000   0.00000   0.00000   0.00000   2.05353
   R13        2.04969   0.00000   0.00000   0.00000   0.00000   2.04969
   R14        2.28484   0.00000   0.00003   0.00001   0.00004   2.28487
   R15        2.46595   0.00000  -0.00002  -0.00001  -0.00004   2.46591
   R16        1.90369   0.00000   0.00000  -0.00001   0.00000   1.90368
   R17        1.90817   0.00000  -0.00001   0.00000   0.00000   1.90816
   R18        3.83813   0.00001   0.00007  -0.00005   0.00001   3.83814
   R19        3.82142   0.00000   0.00011  -0.00009   0.00002   3.82144
   R20        4.31726  -0.00001   0.00000   0.00004   0.00004   4.31730
   R21        2.05659   0.00000  -0.00001  -0.00001  -0.00002   2.05657
   R22        2.04879   0.00000   0.00001   0.00000   0.00002   2.04881
   R23        2.05528  -0.00001  -0.00001  -0.00001  -0.00002   2.05526
   R24        2.88634   0.00000  -0.00004   0.00000  -0.00005   2.88629
   R25        2.04944   0.00000   0.00000   0.00000   0.00001   2.04945
   R26        2.88659   0.00000   0.00000   0.00000   0.00000   2.88659
   R27        2.91848   0.00001   0.00004  -0.00001   0.00003   2.91851
   R28        2.05522   0.00000   0.00000   0.00000   0.00000   2.05522
   R29        2.04224   0.00000   0.00003   0.00001   0.00005   2.04229
   R30        2.05037   0.00000   0.00000   0.00000   0.00000   2.05037
   R31        2.45286   0.00000   0.00003   0.00000   0.00003   2.45289
   R32        1.81663   0.00000  -0.00001   0.00001   0.00000   1.81663
   R33        2.78483   0.00000   0.00001   0.00000   0.00000   2.78484
   R34        2.86592   0.00000  -0.00002   0.00001  -0.00001   2.86591
   R35        2.05741   0.00001   0.00001   0.00002   0.00002   2.05744
   R36        1.90865  -0.00001   0.00000  -0.00002  -0.00002   1.90863
   R37        1.90452   0.00000   0.00001   0.00000   0.00001   1.90453
   R38        2.29511  -0.00001  -0.00003   0.00000  -0.00003   2.29508
   R39        1.81546   0.00000   0.00000   0.00000   0.00000   1.81546
    A1        1.95058  -0.00001   0.00029  -0.00009   0.00020   1.95078
    A2        1.93125  -0.00001  -0.00010  -0.00004  -0.00014   1.93111
    A3        1.90236   0.00001  -0.00004   0.00002  -0.00002   1.90234
    A4        1.86441   0.00003   0.00000   0.00001   0.00002   1.86443
    A5        1.88426  -0.00001  -0.00013   0.00004  -0.00008   1.88418
    A6        1.93047   0.00000  -0.00002   0.00005   0.00003   1.93050
    A7        1.97126   0.00000   0.00020  -0.00003   0.00018   1.97144
    A8        1.91954   0.00000  -0.00016   0.00005  -0.00011   1.91943
    A9        1.86369   0.00000  -0.00005  -0.00001  -0.00006   1.86363
   A10        1.91704   0.00000   0.00004  -0.00003   0.00002   1.91705
   A11        1.89240   0.00000  -0.00008   0.00004  -0.00004   1.89236
   A12        1.89776   0.00000   0.00004  -0.00003   0.00001   1.89777
   A13        1.96522   0.00000  -0.00003   0.00001  -0.00002   1.96521
   A14        1.90315   0.00000  -0.00002  -0.00001  -0.00003   1.90312
   A15        1.94426   0.00000   0.00004   0.00000   0.00005   1.94430
   A16        1.87619   0.00000   0.00000   0.00000  -0.00001   1.87619
   A17        1.88850   0.00000   0.00001  -0.00001   0.00000   1.88850
   A18        1.88363   0.00000   0.00000   0.00000   0.00000   1.88363
   A19        1.98109   0.00000  -0.00005   0.00003  -0.00002   1.98107
   A20        1.93147   0.00000  -0.00006   0.00003  -0.00003   1.93143
   A21        1.91140   0.00000   0.00007  -0.00003   0.00004   1.91144
   A22        1.88404   0.00000  -0.00004   0.00001  -0.00003   1.88401
   A23        1.86649   0.00000   0.00008  -0.00004   0.00004   1.86653
   A24        1.88601   0.00000   0.00001  -0.00001   0.00001   1.88601
   A25        2.14064   0.00001   0.00003  -0.00001   0.00002   2.14066
   A26        1.99247   0.00000   0.00001   0.00001   0.00001   1.99249
   A27        2.15007  -0.00001  -0.00004   0.00000  -0.00004   2.15003
   A28        1.92225  -0.00002   0.00002  -0.00004  -0.00001   1.92224
   A29        1.92027   0.00000  -0.00001   0.00009   0.00009   1.92036
   A30        1.98059   0.00004   0.00005  -0.00009  -0.00004   1.98055
   A31        1.85341   0.00001   0.00005  -0.00003   0.00002   1.85343
   A32        1.90569  -0.00001   0.00008  -0.00002   0.00006   1.90575
   A33        1.87682  -0.00002  -0.00021   0.00009  -0.00012   1.87670
   A34        1.68997   0.00001   0.00015  -0.00004   0.00011   1.69008
   A35        1.65913  -0.00001   0.00009  -0.00003   0.00006   1.65918
   A36        1.89228   0.00000   0.00001   0.00001   0.00002   1.89230
   A37        1.97591   0.00000  -0.00005   0.00001  -0.00004   1.97587
   A38        1.86969   0.00000   0.00000  -0.00001  -0.00001   1.86968
   A39        1.93944   0.00000   0.00006   0.00000   0.00006   1.93950
   A40        1.87818   0.00000   0.00000  -0.00001  -0.00002   1.87816
   A41        1.90466   0.00000  -0.00002   0.00000  -0.00002   1.90464
   A42        1.88944   0.00000  -0.00003  -0.00001  -0.00005   1.88939
   A43        1.90243   0.00000  -0.00003   0.00002  -0.00002   1.90241
   A44        1.88397   0.00000   0.00003   0.00006   0.00009   1.88406
   A45        1.90274   0.00000   0.00010   0.00000   0.00010   1.90284
   A46        1.93618   0.00000   0.00023   0.00006   0.00029   1.93647
   A47        1.94786   0.00000  -0.00030  -0.00011  -0.00041   1.94745
   A48        1.92473   0.00000  -0.00004  -0.00004  -0.00009   1.92464
   A49        1.96960   0.00000  -0.00007  -0.00002  -0.00008   1.96951
   A50        1.90904   0.00000   0.00009   0.00005   0.00014   1.90918
   A51        1.89228   0.00000  -0.00001  -0.00001  -0.00002   1.89226
   A52        1.87975   0.00000   0.00004   0.00001   0.00005   1.87980
   A53        1.88595   0.00000  -0.00001   0.00001   0.00001   1.88595
   A54        1.92481   0.00000   0.00001   0.00000   0.00001   1.92482
   A55        2.00392   0.00001   0.00027   0.00007   0.00034   2.00425
   A56        2.01957   0.00000  -0.00032   0.00002  -0.00030   2.01927
   A57        1.89406   0.00000  -0.00005   0.00006   0.00001   1.89406
   A58        1.84225  -0.00001   0.00003  -0.00013  -0.00009   1.84216
   A59        1.86270   0.00000   0.00004  -0.00007  -0.00003   1.86267
   A60        1.82766   0.00001   0.00004   0.00004   0.00008   1.82773
   A61        1.97455   0.00001   0.00006  -0.00014  -0.00007   1.97447
   A62        1.84984   0.00001  -0.00006  -0.00001  -0.00007   1.84977
   A63        1.92877  -0.00001   0.00006   0.00010   0.00015   1.92893
   A64        1.92940  -0.00001   0.00000   0.00000   0.00000   1.92940
   A65        1.92568   0.00000  -0.00004   0.00007   0.00003   1.92572
   A66        1.85022   0.00000  -0.00003  -0.00002  -0.00005   1.85018
   A67        2.03086   0.00000  -0.00010   0.00002  -0.00008   2.03078
   A68        2.13116  -0.00001   0.00006   0.00002   0.00008   2.13125
   A69        2.12072   0.00001   0.00004  -0.00004   0.00000   2.12072
   A70        1.92555   0.00000   0.00002  -0.00001   0.00001   1.92556
   A71        3.34910   0.00000   0.00025  -0.00007   0.00017   3.34927
   A72        3.13454  -0.00003  -0.00020  -0.00031  -0.00051   3.13403
    D1        0.84460  -0.00001  -0.00141   0.00049  -0.00092   0.84368
    D2        2.99305  -0.00001  -0.00133   0.00048  -0.00085   2.99219
    D3       -1.23391  -0.00001  -0.00140   0.00047  -0.00093  -1.23484
    D4        2.92002   0.00001  -0.00129   0.00043  -0.00086   2.91916
    D5       -1.21472   0.00001  -0.00121   0.00041  -0.00080  -1.21552
    D6        0.84151   0.00001  -0.00128   0.00040  -0.00087   0.84064
    D7       -1.23663   0.00000  -0.00140   0.00048  -0.00093  -1.23756
    D8        0.91181   0.00000  -0.00132   0.00046  -0.00086   0.91095
    D9        2.96804   0.00000  -0.00139   0.00045  -0.00094   2.96710
   D10        1.61885   0.00000   0.00092  -0.00015   0.00077   1.61962
   D11       -1.52069   0.00000   0.00078  -0.00007   0.00071  -1.51998
   D12       -0.49579   0.00000   0.00088  -0.00006   0.00082  -0.49498
   D13        2.64786   0.00000   0.00074   0.00002   0.00076   2.64862
   D14       -2.57244  -0.00001   0.00096  -0.00015   0.00082  -2.57162
   D15        0.57121   0.00000   0.00082  -0.00006   0.00076   0.57197
   D16        0.55300   0.00000  -0.00071   0.00024  -0.00048   0.55252
   D17        2.59029  -0.00001  -0.00064   0.00023  -0.00041   2.58989
   D18       -1.58935   0.00000  -0.00088   0.00035  -0.00052  -1.58988
   D19        2.67988   0.00000  -0.00042   0.00011  -0.00031   2.67957
   D20       -1.56602  -0.00001  -0.00035   0.00011  -0.00024  -1.56626
   D21        0.53752   0.00000  -0.00059   0.00023  -0.00035   0.53717
   D22       -1.55693   0.00000  -0.00058   0.00020  -0.00038  -1.55731
   D23        0.48036   0.00000  -0.00051   0.00020  -0.00031   0.48005
   D24        2.58390   0.00000  -0.00074   0.00032  -0.00043   2.58348
   D25       -1.12747   0.00000   0.00013  -0.00017  -0.00004  -1.12751
   D26        3.07490   0.00000   0.00017  -0.00017   0.00000   3.07489
   D27        0.99783   0.00000   0.00016  -0.00017  -0.00001   0.99781
   D28        3.00588   0.00000   0.00017  -0.00020  -0.00004   3.00585
   D29        0.92506   0.00000   0.00020  -0.00020   0.00000   0.92506
   D30       -1.15201   0.00000   0.00019  -0.00020  -0.00001  -1.15202
   D31        0.93434   0.00000   0.00014  -0.00018  -0.00004   0.93430
   D32       -1.14648   0.00000   0.00018  -0.00018   0.00000  -1.14648
   D33        3.05963   0.00000   0.00016  -0.00017  -0.00001   3.05962
   D34        1.00098   0.00000  -0.00082   0.00026  -0.00057   1.00041
   D35       -1.12042   0.00000  -0.00069   0.00020  -0.00049  -1.12091
   D36        3.08537   0.00000  -0.00071   0.00021  -0.00050   3.08487
   D37       -3.10226   0.00000  -0.00065   0.00024  -0.00041  -3.10267
   D38        1.05953   0.00000  -0.00051   0.00019  -0.00033   1.05920
   D39       -1.01787   0.00000  -0.00054   0.00020  -0.00034  -1.01821
   D40       -1.03402   0.00000  -0.00069   0.00025  -0.00044  -1.03446
   D41        3.12777   0.00000  -0.00056   0.00020  -0.00036   3.12740
   D42        1.05037   0.00000  -0.00058   0.00021  -0.00037   1.05000
   D43        3.10349   0.00000   0.00019  -0.00018   0.00002   3.10351
   D44       -0.03603   0.00000   0.00005  -0.00009  -0.00004  -0.03607
   D45        1.75434   0.00000   0.00059  -0.00016   0.00043   1.75477
   D46       -0.39713   0.00000   0.00046  -0.00003   0.00042  -0.39671
   D47       -2.40093   0.00000   0.00046  -0.00004   0.00043  -2.40050
   D48       -1.45709  -0.00001  -0.00090  -0.00014  -0.00105  -1.45813
   D49        2.73322   0.00000  -0.00091   0.00002  -0.00089   2.73234
   D50        0.67211   0.00000  -0.00095   0.00001  -0.00094   0.67117
   D51        2.61359  -0.00001  -0.00115  -0.00007  -0.00121   2.61238
   D52        0.52071   0.00000  -0.00115   0.00010  -0.00105   0.51966
   D53       -1.54040   0.00000  -0.00119   0.00009  -0.00110  -1.54150
   D54        0.60935   0.00000  -0.00108   0.00002  -0.00106   0.60829
   D55       -1.48352   0.00000  -0.00109   0.00018  -0.00090  -1.48443
   D56        2.73855   0.00001  -0.00113   0.00017  -0.00096   2.73759
   D57        3.02548  -0.00001  -0.00157   0.00008  -0.00149   3.02399
   D58        0.90851  -0.00001  -0.00157   0.00017  -0.00140   0.90711
   D59       -1.08858  -0.00001  -0.00153   0.00015  -0.00138  -1.08997
   D60       -0.94767   0.00000   0.00015   0.00002   0.00017  -0.94750
   D61       -3.01497   0.00000   0.00015   0.00001   0.00016  -3.01481
   D62        1.11643   0.00000   0.00031   0.00012   0.00042   1.11685
   D63       -3.08206   0.00000   0.00013  -0.00001   0.00013  -3.08193
   D64        1.13383   0.00000   0.00013  -0.00002   0.00012   1.13395
   D65       -1.01795   0.00000   0.00029   0.00009   0.00038  -1.01758
   D66        1.13276   0.00000   0.00011   0.00001   0.00012   1.13288
   D67       -0.93454   0.00000   0.00011   0.00000   0.00011  -0.93443
   D68       -3.08632   0.00000   0.00026   0.00011   0.00037  -3.08595
   D69       -3.11441   0.00000   0.00079   0.00056   0.00135  -3.11306
   D70        1.04968   0.00000   0.00088   0.00061   0.00150   1.05117
   D71       -1.05024   0.00000   0.00087   0.00057   0.00144  -1.04880
   D72       -1.05527   0.00000   0.00079   0.00055   0.00134  -1.05393
   D73        3.10882   0.00000   0.00088   0.00061   0.00149   3.11030
   D74        1.00889   0.00000   0.00087   0.00057   0.00143   1.01033
   D75        1.08953   0.00000   0.00095   0.00055   0.00150   1.09103
   D76       -1.02956   0.00000   0.00104   0.00060   0.00165  -1.02792
   D77       -3.12948   0.00000   0.00103   0.00056   0.00159  -3.12789
   D78        1.37434   0.00000   0.00175   0.00048   0.00222   1.37656
   D79       -0.77947   0.00001   0.00175   0.00058   0.00232  -0.77715
   D80       -2.82679   0.00000   0.00194   0.00047   0.00241  -2.82438
   D81       -0.69308   0.00000   0.00164   0.00043   0.00206  -0.69102
   D82       -2.84689   0.00001   0.00163   0.00052   0.00216  -2.84473
   D83        1.38898   0.00000   0.00182   0.00042   0.00224   1.39123
   D84       -2.81868   0.00000   0.00155   0.00046   0.00202  -2.81667
   D85        1.31070   0.00001   0.00155   0.00056   0.00211   1.31281
   D86       -0.73662   0.00000   0.00174   0.00046   0.00220  -0.73442
   D87       -3.09855  -0.00001  -0.00012  -0.00010  -0.00022  -3.09877
   D88        0.01137   0.00000   0.00003  -0.00009  -0.00006   0.01132
   D89       -2.75297  -0.00001   0.00000  -0.00069  -0.00069  -2.75366
   D90       -0.68153   0.00000  -0.00003  -0.00080  -0.00083  -0.68236
   D91        1.35940   0.00000  -0.00009  -0.00078  -0.00086   1.35854
   D92       -0.50722  -0.00002  -0.00020  -0.00072  -0.00092  -0.50814
   D93        1.56422  -0.00001  -0.00023  -0.00082  -0.00106   1.56316
   D94       -2.67803  -0.00001  -0.00029  -0.00080  -0.00109  -2.67912
   D95        1.43075  -0.00001  -0.00013  -0.00076  -0.00088   1.42987
   D96       -2.78099   0.00000  -0.00016  -0.00086  -0.00102  -2.78201
   D97       -0.74006   0.00000  -0.00022  -0.00084  -0.00106  -0.74111
   D98       -0.62527   0.00000   0.00069   0.00088   0.00157  -0.62370
   D99        2.54779  -0.00001   0.00054   0.00086   0.00140   2.54919
   D100      -2.86170   0.00000   0.00054   0.00088   0.00142  -2.86029
   D101       0.31136   0.00000   0.00039   0.00086   0.00125   0.31261
   D102       1.45878   0.00000   0.00047   0.00099   0.00146   1.46024
   D103      -1.65134   0.00000   0.00032   0.00097   0.00129  -1.65005
         Item               Value     Threshold  Converged?
 Maximum Force            0.000038     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.010961     0.001800     NO 
 RMS     Displacement     0.001817     0.001200     NO 
 Predicted change in Energy=-1.330815D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 21:48:45 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.719889   -0.622515   -0.674449
      2          6           0       -3.771895   -0.328368    0.420363
      3          6           0       -4.581554    0.933684    0.143363
      4          1           0       -3.972891    1.830808    0.158277
      5          1           0       -5.341108    1.042159    0.909953
      6          1           0       -5.082989    0.879735   -0.818878
      7          6           0       -4.710533   -1.522410    0.576008
      8          1           0       -4.197047   -2.448632    0.813686
      9          1           0       -5.283308   -1.681043   -0.333740
     10          1           0       -5.408630   -1.331676    1.383935
     11          6           0       -1.901124    0.603211   -1.008979
     12          8           0       -0.847493    0.850922   -0.470065
     13          7           0       -1.771504   -1.659021   -0.220059
     14          1           0       -2.233796   -2.303983    0.400535
     15          1           0       -1.452758   -2.205145   -1.007305
     16         29           0       -0.128993   -0.903203    0.705190
     17          1           0        4.414235   -0.731285    0.534174
     18          1           0        3.818789    0.498714    2.598323
     19          1           0        3.815328    2.018802    1.707902
     20          6           0        4.240394    1.018410    1.745320
     21          6           0        4.027546    0.280145    0.425286
     22          1           0        4.456813    2.018784   -0.783144
     23          6           0        4.807714    0.994919   -0.676414
     24          1           0        4.724773    0.503800   -1.635532
     25          8           0        3.002925   -1.021617   -1.930226
     26          6           0        2.524553    0.180900    0.084158
     27          1           0        5.304566    1.120677    1.927717
     28          7           0        1.645207   -0.090370    1.235188
     29          6           0        2.154639   -0.852448   -0.962432
     30          8           0        1.104819   -1.460879   -0.910395
     31          1           0        2.665800   -1.664654   -2.560296
     32          1           0        5.858206    1.032483   -0.407533
     33         17           0       -0.820242   -1.293010    2.847548
     34          1           0       -3.226235   -0.189376    1.350833
     35          1           0       -3.229567   -0.940832   -1.577411
     36          8           0       -2.431932    1.366517   -1.924614
     37          1           0       -1.885478    2.143277   -2.069464
     38          1           0        2.202497    1.130909   -0.339086
     39          1           0        2.077791   -0.752341    1.863494
     40          1           0        1.502247    0.750222    1.772489
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546562   0.000000
     3  C    2.560540   1.524811   0.000000
     4  H    2.877889   2.184291   1.084217   0.000000
     5  H    3.486010   2.140204   1.084597   1.749001   0.000000
     6  H    2.803901   2.171221   1.086395   1.758320   1.755524
     7  C    2.517165   1.526763   2.497241   3.458712   2.661984
     8  H    2.780511   2.197948   3.469472   4.335137   3.674746
     9  H    2.794223   2.163972   2.748979   3.780526   2.994318
    10  H    3.459651   2.148023   2.711997   3.683054   2.421633
    11  C    1.511519   2.531924   2.936291   2.676135   3.963391
    12  O    2.391371   3.276539   3.785016   3.335131   4.704636
    13  N    1.476566   2.486431   3.840647   4.143446   4.616857
    14  H    2.054072   2.503837   4.007567   4.492175   4.594732
    15  H    2.054539   3.307404   4.578826   4.898834   5.416653
    16  Cu   2.948717   3.698959   4.849237   4.748630   5.567091
    17  H    7.236596   8.196830   9.156914   8.777785   9.922351
    18  H    7.397465   7.940154   8.762522   8.272761   9.330040
    19  H    7.440512   8.045677   8.610046   7.943113   9.242883
    20  C    7.549401   8.232017   8.966617   8.404567   9.617879
    21  C    6.895802   7.823144   8.638471   8.153701   9.412080
    22  H    7.648093   8.641133   9.150297   8.484192   9.990978
    23  C    7.699409   8.750068   9.425186   8.859709  10.272166
    24  H    7.590471   8.781376   9.484566   8.979313  10.396696
    25  O    5.872551   7.204446   8.102302   7.820498   9.052551
    26  C    5.359583   6.325950   7.146114   6.704064   7.955648
    27  H    8.614050   9.314182  10.047599   9.471347  10.694503
    28  N    4.794158   5.483208   6.404164   6.034375   7.084984
    29  C    4.888437   6.108239   7.056156   6.782512   7.954972
    30  O    3.922616   5.180332   6.259327   6.144949   7.150444
    31  H    5.800699   7.218996   8.159979   7.980044   9.136741
    32  H    8.740364   9.760951  10.454752   9.879673  11.276547
    33  Cl   4.057423   3.941322   5.139868   5.189375   5.444770
    34  H    2.132079   1.087583   2.134511   2.461875   2.486713
    35  H    1.084637   2.158780   2.881447   3.353674   3.818093
    36  O    2.366871   3.188581   3.014091   2.632215   4.074713
    37  H    3.208101   3.983319   3.691685   3.068836   4.693694
    38  H    5.236110   6.196742   6.804043   6.234793   7.646826
    39  H    5.429157   6.039968   7.081554   6.796409   7.692174
    40  H    5.069353   5.550511   6.300821   5.809516   6.903673
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.802630   0.000000
     8  H    3.811586   1.085378   0.000000
     9  H    2.614015   1.086682   1.756628   0.000000
    10  H    3.138274   1.084649   1.743763   1.757319   0.000000
    11  C    3.199511   3.863059   4.231679   4.136778   4.666092
    12  O    4.249932   4.652961   4.873867   5.109392   5.385631
    13  N    4.215424   3.047995   2.752339   3.513712   3.988563
    14  H    4.443077   2.603051   2.011460   3.197927   3.462951
    15  H    4.767659   3.685933   3.302486   3.924473   4.704243
    16  Cu   5.481217   4.624999   4.353066   5.315203   5.340305
    17  H    9.727457   9.159095   8.785305   9.782518   9.877816
    18  H    9.542751   8.995779   8.724987   9.807982   9.485269
    19  H    9.319986   9.301165   9.217144  10.032066   9.818964
    20  C    9.670565   9.377748   9.169446  10.114863   9.937664
    21  C    9.214624   8.923337   8.674157   9.545385   9.620727
    22  H    9.607629   9.921068   9.868990  10.428837  10.641841
    23  C    9.892400   9.924845   9.755212  10.445426  10.678566
    24  H    9.848881   9.900578   9.711560  10.326175  10.731822
    25  O    8.380468   8.125850   7.836135   8.464353   9.046218
    26  C    7.692760   7.449138   7.254416   8.037672   8.180019
    27  H   10.747239  10.445824  10.210861  11.183332  11.003741
    28  N    7.101332   6.548335   6.314348   7.279842   7.163769
    29  C    7.443408   7.067265   6.785743   7.510318   7.933355
    30  O    6.616330   6.002625   5.661969   6.417879   6.906929
    31  H    8.339676   8.016666   7.687460   8.255067   8.992455
    32  H   10.949991  10.917558  10.710632  11.467432  11.650759
    33  Cl   6.027812   4.510752   4.107903   5.494554   4.816322
    34  H    3.049292   2.140204   2.516990   3.048673   2.463492
    35  H    2.706476   2.677444   2.987779   2.512465   3.697383
    36  O    2.913368   4.448711   5.016899   4.466413   5.204562
    37  H    3.658494   5.330733   5.894194   5.402167   6.034389
    38  H    7.305587   7.461065   7.422678   7.996523   8.183054
    39  H    7.818924   6.952120   6.584306   7.737966   7.524102
    40  H    7.077944   6.722727   6.605597   7.509395   7.228104
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209102   0.000000
    13  N    2.399351   2.686282   0.000000
    14  H    3.247949   3.554322   1.007386   0.000000
    15  H    2.843923   3.161411   1.009756   1.613010   0.000000
    16  Cu   2.889310   2.230341   2.031057   2.546605   2.525876
    17  H    6.636714   5.585487   6.300233   6.832829   6.242598
    18  H    6.763206   5.595824   6.621969   7.022760   6.935461
    19  H    6.485613   5.277252   6.961042   7.549012   7.277830
    20  C    6.743649   5.551809   6.868353   7.400127   7.097904
    21  C    6.108242   4.989333   6.148643   6.773679   6.185686
    22  H    6.517532   5.440367   7.255015   8.053053   7.267383
    23  C    6.728488   5.660803   7.108992   7.850187   7.038708
    24  H    6.656198   5.703417   6.991636   7.775017   6.774581
    25  O    5.247710   4.523737   5.111373   5.873683   4.701663
    26  C    4.578200   3.482354   4.683372   5.377418   4.764820
    27  H    7.798329   6.608325   7.900028   8.419471   8.083123
    28  N    4.253682   3.163459   4.031417   4.543500   4.370176
    29  C    4.309330   3.486645   4.076306   4.819023   3.852936
    30  O    3.647723   3.057750   2.964635   3.684523   2.665432
    31  H    5.329783   4.800043   5.016613   5.760321   4.434685
    32  H    7.794435   6.708448   8.092701   8.790078   8.018239
    33  Cl   4.431339   3.950158   3.232503   3.001345   4.011478
    34  H    2.820075   3.171167   2.596882   2.521817   3.573424
    35  H    2.114696   3.179760   2.117580   2.600387   2.254010
    36  O    1.304906   2.211785   3.534904   4.349499   3.815365
    37  H    1.869940   2.303404   4.229746   5.099053   4.497133
    38  H    4.191292   3.065614   4.857011   5.659171   4.993662
    39  H    5.091208   4.071025   4.469937   4.810159   4.776705
    40  H    4.397853   3.249688   4.526825   5.016816   5.019313
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.549695   0.000000
    18  H    4.597206   2.475512   0.000000
    19  H    5.010111   3.049476   1.761683   0.000000
    20  C    4.885285   2.135071   1.084181   1.087596   0.000000
    21  C    4.330758   1.088291   2.193955   2.170960   1.527360
    22  H    5.637620   3.049594   3.761915   2.572317   2.727767
    23  C    5.466514   2.144792   3.456601   2.778152   2.487408
    24  H    5.569352   2.515849   4.329707   3.781650   3.453926
    25  O    4.094918   2.854708   4.846111   4.810418   4.382086
    26  C    2.932962   2.146042   2.845536   2.771377   2.530809
    27  H    5.925726   2.482824   1.744730   1.752934   1.084523
    28  N    2.022221   2.927407   2.632416   3.062922   2.867861
    29  C    2.828164   2.712985   4.156201   4.258245   3.896461
    30  O    2.107940   3.683928   4.849406   5.129378   4.799117
    31  H    4.365097   3.674772   5.711470   5.753849   5.311921
    32  H    6.389959   2.466321   3.671416   3.101812   2.693007
    33  Cl   2.284616   5.750390   4.979257   5.809940   5.671650
    34  H    3.243349   7.703076   7.187632   7.388312   7.573963
    35  H    3.850357   7.932870   8.317954   8.317648   8.407110
    36  O    4.167856   7.570761   7.764119   7.255957   7.622961
    37  H    4.479396   7.397867   7.551920   6.839824   7.303713
    38  H    3.265573   3.020288   3.411809   2.753133   2.917264
    39  H    2.496863   2.688216   2.266315   3.274519   2.797566
    40  H    2.556146   3.493990   2.472170   2.638903   2.751384
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160426   0.000000
    23  C    1.527517   1.087576   0.000000
    24  H    2.187035   1.758848   1.080734   0.000000
    25  O    2.879734   3.560003   2.982570   2.319160   0.000000
    26  C    1.544410   2.804221   2.540457   2.811150   2.394291
    27  H    2.143496   2.978934   2.654087   3.662437   4.977017
    28  N    2.543376   4.053064   3.851432   4.251800   3.567978
    29  C    2.591584   3.684580   3.245518   2.982962   1.298011
    30  O    3.654796   4.833230   4.449396   4.182087   2.199048
    31  H    3.814484   4.464718   3.900017   3.129976   0.961321
    32  H    2.147305   1.754359   1.085008   1.752758   3.832825
    33  Cl   5.642980   7.210910   7.023306   7.353484   6.125144
    34  H    7.327647   8.273999   8.369983   8.521584   7.089457
    35  H    7.626747   8.274698   8.316058   8.084669   6.242993
    36  O    6.958957   7.013075   7.355852   7.214311   5.936404
    37  H    6.682731   6.472618   6.932398   6.824340   5.825155
    38  H    2.153803   2.463220   2.630483   2.904465   2.793883
    39  H    2.633631   4.510385   4.117831   4.563725   3.914166
    40  H    2.900528   4.107307   4.121058   4.696808   4.370532
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.465597   0.000000
    28  N    1.473672   3.916266   0.000000
    29  C    1.516574   4.708315   2.381138   0.000000
    30  O    2.387513   5.688338   2.602660   1.214502   0.000000
    31  H    3.227872   5.904525   4.233873   1.863902   2.280430
    32  H    3.475657   2.401601   4.659259   4.192528   5.391142
    33  Cl   4.582183   6.647199   3.181900   4.853860   4.225657
    34  H    5.900266   8.650063   4.873820   5.894460   5.048554
    35  H    6.093357   9.453421   5.691873   5.419934   4.416137
    36  O    5.477919   8.646056   5.360031   5.185193   4.640195
    37  H    5.285583   8.289747   5.326879   5.149994   4.824444
    38  H    1.088748   3.842048   2.068921   2.079557   2.872047
    39  H    2.058294   3.731541   1.010002   2.828743   3.023766
    40  H    2.054191   3.823476   1.007832   3.236350   3.499255
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.701105   0.000000
    33  Cl   6.444795   7.784930   0.000000
    34  H    7.224226   9.333373   3.040882   0.000000
    35  H    6.020410   9.372844   5.050657   3.023129   0.000000
    36  O    5.964810   8.434424   5.695977   3.712179   2.465893
    37  H    5.954442   7.997533   6.092602   4.351704   3.400061
    38  H    3.600499   3.657674   5.016670   5.836960   5.944147
    39  H    4.554996   4.757593   3.107939   5.358399   6.327986
    40  H    5.094949   4.879195   3.274829   4.839336   6.039169
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960702   0.000000
    38  H    4.903809   4.553091   0.000000
    39  H    6.259147   6.289696   2.900611   0.000000
    40  H    5.433797   5.308285   2.256994   1.611592   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.15D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.652688    0.846038   -0.401132
      2          6           0       -3.693491   -0.034020    0.329677
      3          6           0       -4.396509    0.697545    1.467934
      4          1           0       -3.718896    0.970607    2.269060
      5          1           0       -5.155875    0.048363    1.890163
      6          1           0       -4.886933    1.600660    1.115626
      7          6           0       -4.725973   -0.556569   -0.666279
      8          1           0       -4.290977   -1.122365   -1.484019
      9          1           0       -5.296552    0.263897   -1.093073
     10          1           0       -5.418145   -1.218382   -0.157000
     11          6           0       -1.734639    1.552080    0.570145
     12          8           0       -0.672439    1.090227    0.917064
     13          7           0       -1.796029    0.021064   -1.276232
     14          1           0       -2.316772   -0.765576   -1.629575
     15          1           0       -1.510450    0.555469   -2.083984
     16         29           0       -0.112055   -0.650107   -0.360288
     17          1           0        4.432467   -0.616437   -0.574544
     18          1           0        3.907191   -2.097718    1.338059
     19          1           0        4.036921   -0.734896    2.446849
     20          6           0        4.380745   -1.135279    1.495880
     21          6           0        4.128784   -0.146843    0.359069
     22          1           0        4.711681    1.572114    1.530760
     23          6           0        4.978736    1.101685    0.587257
     24          1           0        4.870735    1.832681   -0.201392
     25          8           0        3.037704    1.648832   -1.610186
     26          6           0        2.627649    0.199806    0.251214
     27          1           0        5.446979   -1.314201    1.581449
     28          7           0        1.713310   -0.936625    0.461495
     29          6           0        2.191851    0.835933   -1.054703
     30          8           0        1.096458    0.618648   -1.532110
     31          1           0        2.659628    2.029205   -2.408002
     32          1           0        6.024976    0.819814    0.643587
     33         17           0       -0.862381   -2.764034    0.073066
     34          1           0       -3.151791   -0.879615    0.747251
     35          1           0       -3.173134    1.602027   -0.979105
     36          8           0       -2.190195    2.696960    0.999677
     37          1           0       -1.581866    3.080362    1.636770
     38          1           0        2.387981    0.939841    1.012975
     39          1           0        2.083077   -1.773100    0.032910
     40          1           0        1.629845   -1.141712    1.444703
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5649078      0.1906082      0.1686070
 Leave Link  202 at Sat Jul 24 21:48:45 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.6021043385 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2738
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     188
 GePol: Fraction of low-weight points (<1% of avg)   =       6.87%
 GePol: Cavity surface area                          =    367.469 Ang**2
 GePol: Cavity volume                                =    399.640 Ang**3
 Leave Link  301 at Sat Jul 24 21:48:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.72D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   597 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 21:48:47 2021, MaxMem=  4294967296 cpu:        31.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 21:48:48 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22438.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000218    0.000045   -0.000044 Ang=   0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Sat Jul 24 21:48:49 2021, MaxMem=  4294967296 cpu:        22.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22489932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   2732.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.62D-15 for   1841    672.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2732.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.92D-12 for   2457   2409.
 E= -2905.10537558820    
 DIIS: error= 6.70D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10537558820     IErMin= 1 ErrMin= 6.70D-05
 ErrMax= 6.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 3.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.474 Goal=   None    Shift=    0.000
 Gap=     0.472 Goal=   None    Shift=    0.000
 RMSDP=8.24D-05 MaxDP=2.04D-02              OVMax= 5.27D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.09D-05    CP:  1.00D+00
 E= -2905.10538761913     Delta-E=       -0.000012030931 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10538761913     IErMin= 2 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-07 BMatP= 3.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.921D-01 0.109D+01
 Coeff:     -0.921D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.60D-06 MaxDP=1.21D-03 DE=-1.20D-05 OVMax= 1.54D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.94D-06    CP:  9.99D-01  1.06D+00
 E= -2905.10538801437     Delta-E=       -0.000000395235 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10538801437     IErMin= 3 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 9.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.572D-01 0.498D+00 0.560D+00
 Coeff:     -0.572D-01 0.498D+00 0.560D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.40D-06 MaxDP=1.06D-03 DE=-3.95D-07 OVMax= 6.43D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.52D-06    CP:  9.99D-01  1.04D+00  1.10D+00
 E= -2905.10538810100     Delta-E=       -0.000000086632 Rises=F Damp=F
 DIIS: error= 4.66D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10538810100     IErMin= 4 ErrMin= 4.66D-06
 ErrMax= 4.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-08 BMatP= 5.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-02-0.438D-01 0.217D+00 0.829D+00
 Coeff:     -0.212D-02-0.438D-01 0.217D+00 0.829D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.50D-07 MaxDP=2.15D-04 DE=-8.66D-08 OVMax= 3.11D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.14D-07    CP:  9.99D-01  1.04D+00  1.19D+00  9.98D-01
 E= -2905.10538811524     Delta-E=       -0.000000014236 Rises=F Damp=F
 DIIS: error= 2.07D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10538811524     IErMin= 5 ErrMin= 2.07D-06
 ErrMax= 2.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-09 BMatP= 5.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-02-0.557D-01 0.705D-01 0.411D+00 0.571D+00
 Coeff:      0.269D-02-0.557D-01 0.705D-01 0.411D+00 0.571D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.78D-07 MaxDP=5.31D-05 DE=-1.42D-08 OVMax= 1.46D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.41D-07    CP:  9.99D-01  1.04D+00  1.19D+00  9.61D-01  9.19D-01
 E= -2905.10538811792     Delta-E=       -0.000000002686 Rises=F Damp=F
 DIIS: error= 2.06D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10538811792     IErMin= 6 ErrMin= 2.06D-06
 ErrMax= 2.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 9.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-02-0.112D-01-0.156D-01-0.852D-02 0.205D+00 0.829D+00
 Coeff:      0.122D-02-0.112D-01-0.156D-01-0.852D-02 0.205D+00 0.829D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=1.88D-05 DE=-2.69D-09 OVMax= 2.07D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  9.99D-01  1.04D+00  1.21D+00  9.68D-01  9.73D-01
                    CP:  1.32D+00
 E= -2905.10538811990     Delta-E=       -0.000000001980 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10538811990     IErMin= 7 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-03 0.119D-01-0.312D-01-0.136D+00-0.758D-01 0.474D+00
 Coeff-Com:  0.758D+00
 Coeff:     -0.192D-03 0.119D-01-0.312D-01-0.136D+00-0.758D-01 0.474D+00
 Coeff:      0.758D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=2.19D-05 DE=-1.98D-09 OVMax= 2.15D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.49D-08    CP:  9.99D-01  1.04D+00  1.21D+00  9.67D-01  1.06D+00
                    CP:  1.50D+00  1.13D+00
 E= -2905.10538812170     Delta-E=       -0.000000001792 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10538812170     IErMin= 8 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-10 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.939D-03 0.129D-01-0.893D-03-0.425D-01-0.168D+00-0.403D+00
 Coeff-Com:  0.214D+00 0.139D+01
 Coeff:     -0.939D-03 0.129D-01-0.893D-03-0.425D-01-0.168D+00-0.403D+00
 Coeff:      0.214D+00 0.139D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=3.05D-05 DE=-1.79D-09 OVMax= 3.91D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.62D-08    CP:  9.99D-01  1.04D+00  1.20D+00  9.54D-01  1.12D+00
                    CP:  1.76D+00  1.28D+00  2.31D+00
 E= -2905.10538812424     Delta-E=       -0.000000002541 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10538812424     IErMin= 9 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 8.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-04-0.112D-01 0.350D-01 0.147D+00 0.556D-01-0.663D+00
 Coeff-Com: -0.793D+00 0.318D+00 0.191D+01
 Coeff:      0.287D-04-0.112D-01 0.350D-01 0.147D+00 0.556D-01-0.663D+00
 Coeff:     -0.793D+00 0.318D+00 0.191D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=3.06D-05 DE=-2.54D-09 OVMax= 7.09D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  9.99D-01  1.04D+00  1.20D+00  9.62D-01  1.12D+00
                    CP:  2.02D+00  1.86D+00  3.00D+00  2.60D+00
 E= -2905.10538812741     Delta-E=       -0.000000003174 Rises=F Damp=F
 DIIS: error= 7.20D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10538812741     IErMin=10 ErrMin= 7.20D-07
 ErrMax= 7.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 5.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.763D-03-0.153D-01 0.148D-01 0.929D-01 0.150D+00 0.355D-01
 Coeff-Com: -0.469D+00-0.890D+00 0.729D+00 0.135D+01
 Coeff:      0.763D-03-0.153D-01 0.148D-01 0.929D-01 0.150D+00 0.355D-01
 Coeff:     -0.469D+00-0.890D+00 0.729D+00 0.135D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.16D-07 MaxDP=2.82D-05 DE=-3.17D-09 OVMax= 6.11D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  9.99D-01  1.04D+00  1.20D+00  9.46D-01  1.12D+00
                    CP:  2.13D+00  2.02D+00  3.00D+00  3.00D+00  2.05D+00
 E= -2905.10538812847     Delta-E=       -0.000000001060 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10538812847     IErMin=11 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-03-0.160D-02-0.179D-02-0.122D-02 0.221D-01 0.995D-01
 Coeff-Com:  0.171D-01-0.224D+00-0.129D+00 0.280D+00 0.939D+00
 Coeff:      0.156D-03-0.160D-02-0.179D-02-0.122D-02 0.221D-01 0.995D-01
 Coeff:      0.171D-01-0.224D+00-0.129D+00 0.280D+00 0.939D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.67D-08 MaxDP=3.93D-06 DE=-1.06D-09 OVMax= 9.96D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.82D-08    CP:  9.99D-01  1.04D+00  1.20D+00  9.46D-01  1.11D+00
                    CP:  2.16D+00  2.09D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.15D+00
 E= -2905.10538812847     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2905.10538812847     IErMin=12 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 1.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-04 0.152D-02-0.273D-02-0.135D-01-0.118D-01 0.319D-01
 Coeff-Com:  0.764D-01 0.309D-01-0.153D+00-0.735D-01 0.390D+00 0.724D+00
 Coeff:     -0.442D-04 0.152D-02-0.273D-02-0.135D-01-0.118D-01 0.319D-01
 Coeff:      0.764D-01 0.309D-01-0.153D+00-0.735D-01 0.390D+00 0.724D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.93D-09 MaxDP=1.36D-06 DE= 5.46D-12 OVMax= 1.34D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.33D-09    CP:  9.99D-01  1.04D+00  1.20D+00  9.46D-01  1.11D+00
                    CP:  2.16D+00  2.10D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.18D+00  1.21D+00
 E= -2905.10538812849     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10538812849     IErMin=13 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 4.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-04 0.522D-03-0.237D-03-0.247D-02-0.483D-02-0.102D-01
 Coeff-Com:  0.149D-01 0.335D-01-0.721D-02-0.509D-01-0.677D-01 0.124D+00
 Coeff-Com:  0.971D+00
 Coeff:     -0.315D-04 0.522D-03-0.237D-03-0.247D-02-0.483D-02-0.102D-01
 Coeff:      0.149D-01 0.335D-01-0.721D-02-0.509D-01-0.677D-01 0.124D+00
 Coeff:      0.971D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.59D-09 MaxDP=1.62D-06 DE=-2.46D-11 OVMax= 9.24D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.39D-09    CP:  9.99D-01  1.04D+00  1.20D+00  9.45D-01  1.11D+00
                    CP:  2.16D+00  2.11D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.20D+00  1.29D+00  1.32D+00
 E= -2905.10538812848     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 9.05D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2905.10538812849     IErMin=14 ErrMin= 9.05D-08
 ErrMax= 9.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 1.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D-04-0.996D-03 0.195D-02 0.932D-02 0.768D-02-0.261D-01
 Coeff-Com: -0.510D-01-0.163D-01 0.110D+00 0.433D-01-0.309D+00-0.509D+00
 Coeff-Com:  0.263D+00 0.148D+01
 Coeff:      0.243D-04-0.996D-03 0.195D-02 0.932D-02 0.768D-02-0.261D-01
 Coeff:     -0.510D-01-0.163D-01 0.110D+00 0.433D-01-0.309D+00-0.509D+00
 Coeff:      0.263D+00 0.148D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.51D-09 MaxDP=9.21D-07 DE= 1.36D-11 OVMax= 1.76D-06

 Error on total polarization charges =  0.01659
 SCF Done:  E(UBHandHLYP) =  -2905.10538813     A.U. after   14 cycles
            NFock= 14  Conv=0.65D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900718706444D+03 PE=-1.120740847078D+04 EE= 3.234982271864D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Sat Jul 24 21:55:28 2021, MaxMem=  4294967296 cpu:      6335.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10667540D+03


 **** Warning!!: The largest beta MO coefficient is  0.10089147D+03

 Leave Link  801 at Sat Jul 24 21:55:28 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 21:55:31 2021, MaxMem=  4294967296 cpu:        51.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 21:55:32 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jul 24 22:10:02 2021, MaxMem=  4294967296 cpu:     13850.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.65D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.27D+01 4.69D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.27D-01 1.60D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.30D-03 7.61D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.15D-05 6.94D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.43D-07 4.88D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.91D-09 4.93D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.31D-11 3.84D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.87D-13 3.18D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.75D-15 4.24D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 23:38:39 2021, MaxMem=  4294967296 cpu:     84942.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Sat Jul 24 23:39:00 2021, MaxMem=  4294967296 cpu:       322.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 23:39:00 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 23:48:56 2021, MaxMem=  4294967296 cpu:      9507.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.29296802D+00 3.42323134D+00-1.03154445D+00
 Polarizability= 2.39690943D+02 6.80719496D+00 2.17326340D+02
                 7.43295860D+00-2.86749094D+00 1.95562514D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000079   -0.000003723    0.000003027
      2        6           0.000000226    0.000002284    0.000001899
      3        6           0.000000170    0.000000472   -0.000005223
      4        1          -0.000000011    0.000000656   -0.000009596
      5        1           0.000000152    0.000004615   -0.000005773
      6        1          -0.000000015   -0.000004277   -0.000004960
      7        6           0.000000802    0.000003536    0.000008144
      8        1           0.000000096    0.000004247    0.000012379
      9        1          -0.000000173   -0.000001670    0.000008927
     10        1          -0.000000149    0.000007536    0.000007224
     11        6           0.000000688   -0.000004965   -0.000004993
     12        8           0.000000484   -0.000003117   -0.000004981
     13        7          -0.000001468   -0.000003415    0.000009811
     14        1          -0.000000753    0.000002025    0.000011883
     15        1          -0.000000159   -0.000006376    0.000011745
     16       29          -0.000002681    0.000008237    0.000005169
     17        1           0.000001146    0.000003981    0.000003438
     18        1          -0.000000823    0.000012869   -0.000003735
     19        1           0.000000219    0.000008290   -0.000011988
     20        6          -0.000000260    0.000007532   -0.000005770
     21        6          -0.000000468   -0.000000203   -0.000001856
     22        1          -0.000000537   -0.000005096   -0.000010885
     23        6           0.000000203   -0.000004325   -0.000005933
     24        1          -0.000000427   -0.000008714   -0.000003252
     25        8          -0.000000350   -0.000011203    0.000004726
     26        6          -0.000000399    0.000002946   -0.000002317
     27        1           0.000000201    0.000009372   -0.000006650
     28        7           0.000001446    0.000001610   -0.000000187
     29        6          -0.000001625   -0.000008743    0.000008337
     30        8           0.000001728   -0.000005995    0.000005772
     31        1          -0.000000314   -0.000015010    0.000008613
     32        1           0.000000076   -0.000003099   -0.000005988
     33       17           0.000001933    0.000014355    0.000005748
     34        1          -0.000001370    0.000006803    0.000000623
     35        1          -0.000000082   -0.000008440    0.000005031
     36        8           0.000000020   -0.000010214   -0.000007673
     37        1          -0.000000240   -0.000011170   -0.000011011
     38        1           0.000000721   -0.000000284   -0.000007303
     39        1           0.000001682    0.000011005    0.000002019
     40        1           0.000000390    0.000007669   -0.000004438
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000015010 RMS     0.000005800
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 23:48:56 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000004320 RMS     0.000001056
 Search for a local minimum.
 Step number  14 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10560D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.61D-07 DEPred=-1.33D-07 R= 3.46D+00
 Trust test= 3.46D+00 RLast= 1.07D-02 DXMaxT set to 9.97D-01
 ITU=  0  1  0  1  1  0  0  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00090   0.00108   0.00134   0.00220   0.00253
     Eigenvalues ---    0.00286   0.00313   0.00352   0.00413   0.00464
     Eigenvalues ---    0.00740   0.01283   0.01947   0.01982   0.02034
     Eigenvalues ---    0.02723   0.03598   0.03668   0.03703   0.03783
     Eigenvalues ---    0.03988   0.04140   0.04301   0.04360   0.04377
     Eigenvalues ---    0.04545   0.04645   0.04717   0.04739   0.04756
     Eigenvalues ---    0.04828   0.04872   0.04904   0.04931   0.05017
     Eigenvalues ---    0.05099   0.05222   0.05380   0.05589   0.05860
     Eigenvalues ---    0.05937   0.06072   0.06402   0.06685   0.07913
     Eigenvalues ---    0.08607   0.09087   0.09560   0.11046   0.11592
     Eigenvalues ---    0.12696   0.12720   0.13114   0.13129   0.13763
     Eigenvalues ---    0.13934   0.14495   0.14639   0.15027   0.15115
     Eigenvalues ---    0.15808   0.15907   0.16078   0.16167   0.17501
     Eigenvalues ---    0.18544   0.19087   0.19286   0.19795   0.20136
     Eigenvalues ---    0.21411   0.21732   0.25713   0.25788   0.26230
     Eigenvalues ---    0.28078   0.28901   0.29507   0.30966   0.31693
     Eigenvalues ---    0.31873   0.32624   0.33832   0.34428   0.34917
     Eigenvalues ---    0.34946   0.35037   0.35050   0.35188   0.35251
     Eigenvalues ---    0.35340   0.35592   0.35634   0.35672   0.35991
     Eigenvalues ---    0.36200   0.36329   0.36372   0.36540   0.36939
     Eigenvalues ---    0.38514   0.41803   0.46897   0.46996   0.47761
     Eigenvalues ---    0.47907   0.48999   0.50973   0.54997   0.55080
     Eigenvalues ---    0.73081   0.86117   0.88052   1.21266
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-9.75675357D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  5.52D-05 SmlDif=  1.00D-05
 RMS Error=  0.9155260699D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.22899   -0.09030   -0.13688   -0.00289    0.00108
 Iteration  1 RMS(Cart)=  0.00087515 RMS(Int)=  0.00000016
 Iteration  2 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 4.54D-03 DCOld= 1.00D+10 DXMaxT= 9.97D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92258   0.00000   0.00001   0.00000   0.00001   2.92259
    R2        2.85636   0.00000   0.00000   0.00000   0.00000   2.85635
    R3        2.79031   0.00000   0.00000   0.00000   0.00000   2.79030
    R4        2.04967   0.00000   0.00000   0.00000   0.00000   2.04966
    R5        2.88148   0.00000   0.00000   0.00000   0.00000   2.88147
    R6        2.88516   0.00000   0.00000   0.00000   0.00000   2.88516
    R7        2.05523   0.00000   0.00000   0.00000   0.00000   2.05524
    R8        2.04887   0.00000   0.00000   0.00000   0.00000   2.04887
    R9        2.04959   0.00000   0.00000   0.00000   0.00000   2.04959
   R10        2.05299   0.00000   0.00000   0.00000   0.00000   2.05299
   R11        2.05107   0.00000   0.00000   0.00000   0.00000   2.05107
   R12        2.05353   0.00000   0.00000   0.00000   0.00000   2.05353
   R13        2.04969   0.00000   0.00000   0.00000   0.00000   2.04969
   R14        2.28487   0.00000   0.00002   0.00000   0.00002   2.28489
   R15        2.46591   0.00000  -0.00002   0.00000  -0.00002   2.46589
   R16        1.90368   0.00000   0.00000   0.00000   0.00000   1.90368
   R17        1.90816   0.00000   0.00000   0.00000   0.00000   1.90816
   R18        3.83814   0.00000  -0.00002   0.00000  -0.00002   3.83812
   R19        3.82144   0.00000  -0.00002  -0.00001  -0.00003   3.82141
   R20        4.31730   0.00000   0.00002   0.00000   0.00002   4.31732
   R21        2.05657   0.00000  -0.00001   0.00000  -0.00001   2.05656
   R22        2.04881   0.00000   0.00001   0.00000   0.00000   2.04881
   R23        2.05526   0.00000   0.00000   0.00000   0.00000   2.05526
   R24        2.88629   0.00000  -0.00002   0.00000  -0.00002   2.88627
   R25        2.04945   0.00000   0.00000   0.00000   0.00000   2.04945
   R26        2.88659   0.00000   0.00000   0.00000  -0.00001   2.88658
   R27        2.91851   0.00000  -0.00001   0.00000  -0.00001   2.91851
   R28        2.05522   0.00000   0.00000   0.00000   0.00000   2.05522
   R29        2.04229   0.00000   0.00002   0.00000   0.00002   2.04231
   R30        2.05037   0.00000   0.00000   0.00000   0.00000   2.05037
   R31        2.45289   0.00000   0.00002   0.00000   0.00002   2.45290
   R32        1.81663   0.00000   0.00000   0.00000   0.00000   1.81663
   R33        2.78484   0.00000  -0.00001   0.00000  -0.00001   2.78483
   R34        2.86591   0.00000   0.00001   0.00000   0.00001   2.86592
   R35        2.05744   0.00000   0.00001   0.00000   0.00001   2.05745
   R36        1.90863   0.00000  -0.00001   0.00000  -0.00001   1.90862
   R37        1.90453   0.00000   0.00000   0.00000   0.00000   1.90453
   R38        2.29508   0.00000  -0.00002   0.00000  -0.00002   2.29506
   R39        1.81546   0.00000   0.00000   0.00000   0.00000   1.81547
    A1        1.95078   0.00000   0.00008  -0.00001   0.00006   1.95084
    A2        1.93111   0.00000  -0.00004  -0.00001  -0.00005   1.93106
    A3        1.90234   0.00000  -0.00001   0.00000  -0.00001   1.90233
    A4        1.86443   0.00000   0.00000   0.00001   0.00001   1.86444
    A5        1.88418   0.00000  -0.00003   0.00000  -0.00003   1.88415
    A6        1.93050   0.00000   0.00001   0.00000   0.00001   1.93051
    A7        1.97144   0.00000   0.00005   0.00000   0.00006   1.97150
    A8        1.91943   0.00000  -0.00004   0.00000  -0.00004   1.91939
    A9        1.86363   0.00000   0.00000   0.00000   0.00000   1.86362
   A10        1.91705   0.00000   0.00000   0.00000   0.00000   1.91705
   A11        1.89236   0.00000  -0.00002   0.00000  -0.00002   1.89234
   A12        1.89777   0.00000   0.00000   0.00000   0.00000   1.89777
   A13        1.96521   0.00000   0.00000   0.00000   0.00000   1.96520
   A14        1.90312   0.00000  -0.00001   0.00000  -0.00001   1.90311
   A15        1.94430   0.00000   0.00001   0.00000   0.00001   1.94431
   A16        1.87619   0.00000   0.00000   0.00000   0.00000   1.87619
   A17        1.88850   0.00000   0.00000   0.00000   0.00000   1.88850
   A18        1.88363   0.00000   0.00000   0.00000   0.00000   1.88363
   A19        1.98107   0.00000   0.00000   0.00000   0.00000   1.98107
   A20        1.93143   0.00000  -0.00001   0.00000  -0.00002   1.93141
   A21        1.91144   0.00000   0.00001   0.00000   0.00001   1.91145
   A22        1.88401   0.00000  -0.00001   0.00000  -0.00001   1.88400
   A23        1.86653   0.00000   0.00001   0.00000   0.00002   1.86655
   A24        1.88601   0.00000   0.00000   0.00000   0.00000   1.88602
   A25        2.14066   0.00000   0.00000   0.00000   0.00000   2.14066
   A26        1.99249   0.00000   0.00002   0.00000   0.00002   1.99250
   A27        2.15003   0.00000  -0.00001   0.00000  -0.00001   2.15002
   A28        1.92224   0.00000   0.00000   0.00000   0.00000   1.92224
   A29        1.92036   0.00000   0.00002   0.00001   0.00003   1.92039
   A30        1.98055   0.00000  -0.00004  -0.00001  -0.00004   1.98051
   A31        1.85343   0.00000   0.00000   0.00000   0.00001   1.85343
   A32        1.90575   0.00000   0.00001  -0.00001   0.00000   1.90575
   A33        1.87670   0.00000   0.00001   0.00000   0.00001   1.87671
   A34        1.69008   0.00000   0.00003  -0.00001   0.00001   1.69010
   A35        1.65918   0.00000   0.00005   0.00000   0.00005   1.65923
   A36        1.89230   0.00000   0.00001   0.00000   0.00001   1.89231
   A37        1.97587   0.00000  -0.00002   0.00000  -0.00003   1.97584
   A38        1.86968   0.00000   0.00001   0.00000   0.00001   1.86968
   A39        1.93950   0.00000   0.00002   0.00000   0.00002   1.93952
   A40        1.87816   0.00000  -0.00001   0.00000  -0.00001   1.87815
   A41        1.90464   0.00000   0.00000   0.00000   0.00000   1.90463
   A42        1.88939   0.00000  -0.00002   0.00000  -0.00002   1.88937
   A43        1.90241   0.00000   0.00000   0.00000   0.00000   1.90241
   A44        1.88406   0.00000   0.00004   0.00000   0.00004   1.88411
   A45        1.90284   0.00000   0.00004   0.00001   0.00004   1.90289
   A46        1.93647   0.00000   0.00009   0.00001   0.00010   1.93657
   A47        1.94745   0.00000  -0.00016  -0.00001  -0.00016   1.94729
   A48        1.92464   0.00000  -0.00004   0.00000  -0.00004   1.92460
   A49        1.96951   0.00000  -0.00003   0.00000  -0.00003   1.96948
   A50        1.90918   0.00000   0.00006   0.00001   0.00006   1.90924
   A51        1.89226   0.00000  -0.00001   0.00000  -0.00001   1.89225
   A52        1.87980   0.00000   0.00002   0.00000   0.00002   1.87982
   A53        1.88595   0.00000   0.00000   0.00000   0.00001   1.88596
   A54        1.92482   0.00000   0.00000   0.00000   0.00000   1.92482
   A55        2.00425   0.00000   0.00012   0.00000   0.00012   2.00437
   A56        2.01927   0.00000  -0.00007  -0.00001  -0.00008   2.01918
   A57        1.89406   0.00000   0.00000   0.00000   0.00000   1.89406
   A58        1.84216   0.00000  -0.00005   0.00000  -0.00005   1.84211
   A59        1.86267   0.00000  -0.00003   0.00001  -0.00002   1.86265
   A60        1.82773   0.00000   0.00002   0.00001   0.00002   1.82776
   A61        1.97447   0.00000  -0.00009   0.00000  -0.00009   1.97439
   A62        1.84977   0.00000   0.00009   0.00002   0.00010   1.84987
   A63        1.92893   0.00000   0.00002  -0.00001   0.00001   1.92894
   A64        1.92940   0.00000   0.00000  -0.00001  -0.00001   1.92939
   A65        1.92572   0.00000   0.00000   0.00000   0.00000   1.92572
   A66        1.85018   0.00000  -0.00001   0.00000  -0.00001   1.85017
   A67        2.03078   0.00000  -0.00003  -0.00001  -0.00003   2.03075
   A68        2.13125   0.00000   0.00004   0.00000   0.00004   2.13129
   A69        2.12072   0.00000  -0.00001   0.00000  -0.00001   2.12071
   A70        1.92556   0.00000   0.00001   0.00000   0.00001   1.92557
   A71        3.34927   0.00000   0.00008  -0.00002   0.00006   3.34933
   A72        3.13403   0.00000   0.00000  -0.00003  -0.00003   3.13399
    D1        0.84368   0.00000  -0.00022  -0.00003  -0.00025   0.84344
    D2        2.99219   0.00000  -0.00021  -0.00003  -0.00024   2.99196
    D3       -1.23484   0.00000  -0.00023  -0.00003  -0.00026  -1.23510
    D4        2.91916   0.00000  -0.00019  -0.00003  -0.00023   2.91893
    D5       -1.21552   0.00000  -0.00018  -0.00003  -0.00021  -1.21573
    D6        0.84064   0.00000  -0.00020  -0.00003  -0.00023   0.84040
    D7       -1.23756   0.00000  -0.00022  -0.00003  -0.00025  -1.23781
    D8        0.91095   0.00000  -0.00021  -0.00003  -0.00024   0.91071
    D9        2.96710   0.00000  -0.00023  -0.00003  -0.00026   2.96684
   D10        1.61962   0.00000   0.00035  -0.00005   0.00030   1.61991
   D11       -1.51998   0.00000   0.00032  -0.00004   0.00029  -1.51969
   D12       -0.49498   0.00000   0.00035  -0.00004   0.00031  -0.49467
   D13        2.64862   0.00000   0.00033  -0.00003   0.00030   2.64892
   D14       -2.57162   0.00000   0.00036  -0.00005   0.00031  -2.57131
   D15        0.57197   0.00000   0.00033  -0.00004   0.00030   0.57227
   D16        0.55252   0.00000  -0.00023  -0.00002  -0.00024   0.55228
   D17        2.58989   0.00000  -0.00021  -0.00001  -0.00022   2.58967
   D18       -1.58988   0.00000  -0.00021  -0.00001  -0.00021  -1.59009
   D19        2.67957   0.00000  -0.00015  -0.00003  -0.00019   2.67938
   D20       -1.56626   0.00000  -0.00014  -0.00002  -0.00016  -1.56642
   D21        0.53717   0.00000  -0.00014  -0.00002  -0.00016   0.53701
   D22       -1.55731   0.00000  -0.00018  -0.00002  -0.00021  -1.55751
   D23        0.48005   0.00000  -0.00017  -0.00001  -0.00018   0.47987
   D24        2.58348   0.00000  -0.00017  -0.00001  -0.00018   2.58330
   D25       -1.12751   0.00000  -0.00007  -0.00001  -0.00008  -1.12759
   D26        3.07489   0.00000  -0.00006  -0.00001  -0.00007   3.07483
   D27        0.99781   0.00000  -0.00006  -0.00001  -0.00007   0.99775
   D28        3.00585   0.00000  -0.00005  -0.00001  -0.00007   3.00578
   D29        0.92506   0.00000  -0.00005  -0.00001  -0.00006   0.92501
   D30       -1.15202   0.00000  -0.00005  -0.00001  -0.00006  -1.15207
   D31        0.93430   0.00000  -0.00005  -0.00001  -0.00006   0.93424
   D32       -1.14648   0.00000  -0.00004  -0.00001  -0.00005  -1.14653
   D33        3.05962   0.00000  -0.00004  -0.00001  -0.00005   3.05958
   D34        1.00041   0.00000  -0.00020  -0.00005  -0.00024   1.00017
   D35       -1.12091   0.00000  -0.00017  -0.00004  -0.00022  -1.12112
   D36        3.08487   0.00000  -0.00017  -0.00004  -0.00022   3.08466
   D37       -3.10267   0.00000  -0.00015  -0.00004  -0.00020  -3.10287
   D38        1.05920   0.00000  -0.00013  -0.00004  -0.00017   1.05903
   D39       -1.01821   0.00000  -0.00013  -0.00004  -0.00017  -1.01838
   D40       -1.03446   0.00000  -0.00018  -0.00004  -0.00022  -1.03468
   D41        3.12740   0.00000  -0.00015  -0.00004  -0.00019   3.12721
   D42        1.05000   0.00000  -0.00015  -0.00004  -0.00019   1.04981
   D43        3.10351   0.00000   0.00000  -0.00002  -0.00002   3.10349
   D44       -0.03607   0.00000  -0.00002  -0.00001  -0.00003  -0.03610
   D45        1.75477   0.00000   0.00051   0.00005   0.00056   1.75533
   D46       -0.39671   0.00000   0.00053   0.00006   0.00059  -0.39611
   D47       -2.40050   0.00000   0.00052   0.00006   0.00058  -2.39992
   D48       -1.45813   0.00000  -0.00003   0.00011   0.00008  -1.45805
   D49        2.73234   0.00000  -0.00005   0.00012   0.00007   2.73241
   D50        0.67117   0.00000  -0.00013   0.00012  -0.00001   0.67116
   D51        2.61238   0.00000   0.00000   0.00012   0.00012   2.61250
   D52        0.51966   0.00000  -0.00002   0.00013   0.00011   0.51977
   D53       -1.54150   0.00000  -0.00010   0.00013   0.00003  -1.54147
   D54        0.60829   0.00000  -0.00005   0.00013   0.00008   0.60837
   D55       -1.48443   0.00000  -0.00006   0.00013   0.00007  -1.48435
   D56        2.73759   0.00000  -0.00014   0.00014  -0.00001   2.73759
   D57        3.02399   0.00000  -0.00057   0.00007  -0.00050   3.02349
   D58        0.90711   0.00000  -0.00057   0.00007  -0.00051   0.90661
   D59       -1.08997   0.00000  -0.00062   0.00007  -0.00056  -1.09052
   D60       -0.94750   0.00000  -0.00003  -0.00002  -0.00004  -0.94754
   D61       -3.01481   0.00000  -0.00004  -0.00002  -0.00005  -3.01486
   D62        1.11685   0.00000   0.00007  -0.00002   0.00005   1.11691
   D63       -3.08193   0.00000  -0.00004  -0.00002  -0.00005  -3.08198
   D64        1.13395   0.00000  -0.00005  -0.00002  -0.00007   1.13388
   D65       -1.01758   0.00000   0.00006  -0.00002   0.00004  -1.01753
   D66        1.13288   0.00000  -0.00003  -0.00002  -0.00005   1.13283
   D67       -0.93443   0.00000  -0.00005  -0.00002  -0.00007  -0.93449
   D68       -3.08595   0.00000   0.00006  -0.00002   0.00004  -3.08591
   D69       -3.11306   0.00000   0.00046   0.00001   0.00047  -3.11259
   D70        1.05117   0.00000   0.00051   0.00002   0.00054   1.05171
   D71       -1.04880   0.00000   0.00049   0.00002   0.00051  -1.04829
   D72       -1.05393   0.00000   0.00046   0.00001   0.00047  -1.05346
   D73        3.11030   0.00000   0.00051   0.00002   0.00053   3.11084
   D74        1.01033   0.00000   0.00049   0.00002   0.00051   1.01084
   D75        1.09103   0.00000   0.00050   0.00002   0.00052   1.09155
   D76       -1.02792   0.00000   0.00056   0.00003   0.00058  -1.02733
   D77       -3.12789   0.00000   0.00053   0.00002   0.00056  -3.12734
   D78        1.37656   0.00000   0.00077   0.00005   0.00083   1.37739
   D79       -0.77715   0.00000   0.00080   0.00006   0.00086  -0.77629
   D80       -2.82438   0.00000   0.00082   0.00006   0.00088  -2.82350
   D81       -0.69102   0.00000   0.00072   0.00005   0.00077  -0.69025
   D82       -2.84473   0.00000   0.00074   0.00006   0.00080  -2.84393
   D83        1.39123   0.00000   0.00076   0.00006   0.00082   1.39205
   D84       -2.81667   0.00000   0.00071   0.00005   0.00076  -2.81591
   D85        1.31281   0.00000   0.00073   0.00006   0.00079   1.31360
   D86       -0.73442   0.00000   0.00075   0.00006   0.00081  -0.73361
   D87       -3.09877   0.00000  -0.00008   0.00000  -0.00008  -3.09885
   D88        0.01132   0.00000  -0.00001  -0.00001  -0.00002   0.01130
   D89       -2.75366   0.00000  -0.00062   0.00000  -0.00063  -2.75429
   D90       -0.68236   0.00000  -0.00058   0.00002  -0.00056  -0.68292
   D91        1.35854   0.00000  -0.00059   0.00001  -0.00057   1.35797
   D92       -0.50814   0.00000  -0.00067  -0.00001  -0.00068  -0.50882
   D93        1.56316   0.00000  -0.00062   0.00000  -0.00062   1.56255
   D94       -2.67912   0.00000  -0.00063   0.00000  -0.00063  -2.67976
   D95        1.42987   0.00000  -0.00068  -0.00001  -0.00069   1.42918
   D96       -2.78201   0.00000  -0.00063   0.00001  -0.00062  -2.78263
   D97       -0.74111   0.00000  -0.00064   0.00001  -0.00064  -0.74175
   D98       -0.62370   0.00000   0.00082  -0.00001   0.00081  -0.62289
   D99        2.54919   0.00000   0.00075  -0.00001   0.00074   2.54993
   D100      -2.86029   0.00000   0.00075  -0.00001   0.00075  -2.85954
   D101       0.31261   0.00000   0.00068   0.00000   0.00068   0.31329
   D102       1.46024   0.00000   0.00080  -0.00002   0.00078   1.46102
   D103      -1.65005   0.00000   0.00072  -0.00001   0.00071  -1.64934
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.004540     0.001800     NO 
 RMS     Displacement     0.000875     0.001200     YES
 Predicted change in Energy=-7.165963D-09
 Optimization completed on the basis of negligible forces.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5466         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5115         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4766         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0846         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5248         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5268         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.0876         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0842         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0846         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0864         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0854         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0867         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0846         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2091         -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.3049         -DE/DX =    0.0                 !
 ! R16   R(13,14)                1.0074         -DE/DX =    0.0                 !
 ! R17   R(13,15)                1.0098         -DE/DX =    0.0                 !
 ! R18   R(13,16)                2.0311         -DE/DX =    0.0                 !
 ! R19   R(16,28)                2.0222         -DE/DX =    0.0                 !
 ! R20   R(16,33)                2.2846         -DE/DX =    0.0                 !
 ! R21   R(17,21)                1.0883         -DE/DX =    0.0                 !
 ! R22   R(18,20)                1.0842         -DE/DX =    0.0                 !
 ! R23   R(19,20)                1.0876         -DE/DX =    0.0                 !
 ! R24   R(20,21)                1.5274         -DE/DX =    0.0                 !
 ! R25   R(20,27)                1.0845         -DE/DX =    0.0                 !
 ! R26   R(21,23)                1.5275         -DE/DX =    0.0                 !
 ! R27   R(21,26)                1.5444         -DE/DX =    0.0                 !
 ! R28   R(22,23)                1.0876         -DE/DX =    0.0                 !
 ! R29   R(23,24)                1.0807         -DE/DX =    0.0                 !
 ! R30   R(23,32)                1.085          -DE/DX =    0.0                 !
 ! R31   R(25,29)                1.298          -DE/DX =    0.0                 !
 ! R32   R(25,31)                0.9613         -DE/DX =    0.0                 !
 ! R33   R(26,28)                1.4737         -DE/DX =    0.0                 !
 ! R34   R(26,29)                1.5166         -DE/DX =    0.0                 !
 ! R35   R(26,38)                1.0887         -DE/DX =    0.0                 !
 ! R36   R(28,39)                1.01           -DE/DX =    0.0                 !
 ! R37   R(28,40)                1.0078         -DE/DX =    0.0                 !
 ! R38   R(29,30)                1.2145         -DE/DX =    0.0                 !
 ! R39   R(36,37)                0.9607         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             111.7714         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             110.6443         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             108.9961         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            106.8241         -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            107.9555         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            110.6093         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.9552         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              109.9753         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             106.7779         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              109.839          -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             108.4242         -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             108.7344         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              112.5981         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.0406         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.4004         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.4976         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.203          -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              107.924          -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              113.5072         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              110.6628         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.5176         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              107.9457         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             106.9442         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             108.0606         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            122.6511         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            114.1611         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           123.1878         -DE/DX =    0.0                 !
 ! A28   A(1,13,14)            110.1363         -DE/DX =    0.0                 !
 ! A29   A(1,13,15)            110.0285         -DE/DX =    0.0                 !
 ! A30   A(1,13,16)            113.4771         -DE/DX =    0.0                 !
 ! A31   A(14,13,15)           106.1935         -DE/DX =    0.0                 !
 ! A32   A(14,13,16)           109.1914         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           107.5268         -DE/DX =    0.0                 !
 ! A34   A(13,16,33)            96.8347         -DE/DX =    0.0                 !
 ! A35   A(28,16,33)            95.0642         -DE/DX =    0.0                 !
 ! A36   A(18,20,19)           108.4209         -DE/DX =    0.0                 !
 ! A37   A(18,20,21)           113.209          -DE/DX =    0.0                 !
 ! A38   A(18,20,27)           107.1247         -DE/DX =    0.0                 !
 ! A39   A(19,20,21)           111.1251         -DE/DX =    0.0                 !
 ! A40   A(19,20,27)           107.6107         -DE/DX =    0.0                 !
 ! A41   A(21,20,27)           109.1277         -DE/DX =    0.0                 !
 ! A42   A(17,21,20)           108.2542         -DE/DX =    0.0                 !
 ! A43   A(17,21,23)           109.0002         -DE/DX =    0.0                 !
 ! A44   A(17,21,26)           107.9488         -DE/DX =    0.0                 !
 ! A45   A(20,21,23)           109.0249         -DE/DX =    0.0                 !
 ! A46   A(20,21,26)           110.9515         -DE/DX =    0.0                 !
 ! A47   A(23,21,26)           111.5806         -DE/DX =    0.0                 !
 ! A48   A(21,23,22)           110.274          -DE/DX =    0.0                 !
 ! A49   A(21,23,24)           112.8447         -DE/DX =    0.0                 !
 ! A50   A(21,23,32)           109.3879         -DE/DX =    0.0                 !
 ! A51   A(22,23,24)           108.4186         -DE/DX =    0.0                 !
 ! A52   A(22,23,32)           107.7045         -DE/DX =    0.0                 !
 ! A53   A(24,23,32)           108.0571         -DE/DX =    0.0                 !
 ! A54   A(29,25,31)           110.284          -DE/DX =    0.0                 !
 ! A55   A(21,26,28)           114.8352         -DE/DX =    0.0                 !
 ! A56   A(21,26,29)           115.6955         -DE/DX =    0.0                 !
 ! A57   A(21,26,38)           108.5218         -DE/DX =    0.0                 !
 ! A58   A(28,26,29)           105.5478         -DE/DX =    0.0                 !
 ! A59   A(28,26,38)           106.7231         -DE/DX =    0.0                 !
 ! A60   A(29,26,38)           104.7214         -DE/DX =    0.0                 !
 ! A61   A(16,28,26)           113.1291         -DE/DX =    0.0                 !
 ! A62   A(16,28,39)           105.9838         -DE/DX =    0.0                 !
 ! A63   A(16,28,40)           110.5194         -DE/DX =    0.0                 !
 ! A64   A(26,28,39)           110.5464         -DE/DX =    0.0                 !
 ! A65   A(26,28,40)           110.3354         -DE/DX =    0.0                 !
 ! A66   A(39,28,40)           106.0074         -DE/DX =    0.0                 !
 ! A67   A(25,29,26)           116.3552         -DE/DX =    0.0                 !
 ! A68   A(25,29,30)           122.1114         -DE/DX =    0.0                 !
 ! A69   A(26,29,30)           121.5081         -DE/DX =    0.0                 !
 ! A70   A(11,36,37)           110.3266         -DE/DX =    0.0                 !
 ! A71   L(13,16,28,33,-1)     191.8989         -DE/DX =    0.0                 !
 ! A72   L(13,16,28,33,-2)     179.5666         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            48.3395         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           171.4401         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)          -70.751          -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           167.2555         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -69.644          -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)           48.1649         -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)           -70.907          -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)            52.1935         -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)          170.0024         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)           92.7972         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)          -87.0882         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)         -28.36           -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)         151.7545         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)        -147.343          -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)          32.7716         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)           31.6573         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)          148.3895         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          -91.0933         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         153.5279         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -89.7399         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          30.7774         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)         -89.2271         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)          27.5051         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)         148.0223         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -64.6016         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)            176.1784         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             57.1704         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            172.2223         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             53.0022         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -66.0058         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            53.5316         -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -65.6885         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)           175.3035         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             57.3195         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -64.2233         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           176.7502         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -177.7697         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             60.6875         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -58.339          -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -59.2702         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           179.187          -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           60.1605         -DE/DX =    0.0                 !
 ! D43   D(1,11,36,37)         177.8178         -DE/DX =    0.0                 !
 ! D44   D(12,11,36,37)         -2.0669         -DE/DX =    0.0                 !
 ! D45   D(1,13,16,33)         100.5407         -DE/DX =    0.0                 !
 ! D46   D(14,13,16,33)        -22.7295         -DE/DX =    0.0                 !
 ! D47   D(15,13,16,33)       -137.5385         -DE/DX =    0.0                 !
 ! D48   D(1,13,28,26)         -83.5448         -DE/DX =    0.0                 !
 ! D49   D(1,13,28,39)         156.5514         -DE/DX =    0.0                 !
 ! D50   D(1,13,28,40)          38.4554         -DE/DX =    0.0                 !
 ! D51   D(14,13,28,26)        149.6783         -DE/DX =    0.0                 !
 ! D52   D(14,13,28,39)         29.7744         -DE/DX =    0.0                 !
 ! D53   D(14,13,28,40)        -88.3216         -DE/DX =    0.0                 !
 ! D54   D(15,13,28,26)         34.8524         -DE/DX =    0.0                 !
 ! D55   D(15,13,28,39)        -85.0514         -DE/DX =    0.0                 !
 ! D56   D(15,13,28,40)        156.8526         -DE/DX =    0.0                 !
 ! D57   D(33,16,28,26)        173.2616         -DE/DX =    0.0                 !
 ! D58   D(33,16,28,39)         51.9738         -DE/DX =    0.0                 !
 ! D59   D(33,16,28,40)        -62.4504         -DE/DX =    0.0                 !
 ! D60   D(18,20,21,17)        -54.2877         -DE/DX =    0.0                 !
 ! D61   D(18,20,21,23)       -172.7358         -DE/DX =    0.0                 !
 ! D62   D(18,20,21,26)         63.991          -DE/DX =    0.0                 !
 ! D63   D(19,20,21,17)       -176.5816         -DE/DX =    0.0                 !
 ! D64   D(19,20,21,23)         64.9704         -DE/DX =    0.0                 !
 ! D65   D(19,20,21,26)        -58.3028         -DE/DX =    0.0                 !
 ! D66   D(27,20,21,17)         64.9092         -DE/DX =    0.0                 !
 ! D67   D(27,20,21,23)        -53.5388         -DE/DX =    0.0                 !
 ! D68   D(27,20,21,26)       -176.812          -DE/DX =    0.0                 !
 ! D69   D(17,21,23,22)       -178.3652         -DE/DX =    0.0                 !
 ! D70   D(17,21,23,24)         60.2279         -DE/DX =    0.0                 !
 ! D71   D(17,21,23,32)        -60.0918         -DE/DX =    0.0                 !
 ! D72   D(20,21,23,22)        -60.3858         -DE/DX =    0.0                 !
 ! D73   D(20,21,23,24)        178.2073         -DE/DX =    0.0                 !
 ! D74   D(20,21,23,32)         57.8876         -DE/DX =    0.0                 !
 ! D75   D(26,21,23,22)         62.5116         -DE/DX =    0.0                 !
 ! D76   D(26,21,23,24)        -58.8953         -DE/DX =    0.0                 !
 ! D77   D(26,21,23,32)       -179.215          -DE/DX =    0.0                 !
 ! D78   D(17,21,26,28)         78.8712         -DE/DX =    0.0                 !
 ! D79   D(17,21,26,29)        -44.5274         -DE/DX =    0.0                 !
 ! D80   D(17,21,26,38)       -161.825          -DE/DX =    0.0                 !
 ! D81   D(20,21,26,28)        -39.5924         -DE/DX =    0.0                 !
 ! D82   D(20,21,26,29)       -162.991          -DE/DX =    0.0                 !
 ! D83   D(20,21,26,38)         79.7114         -DE/DX =    0.0                 !
 ! D84   D(23,21,26,28)       -161.3831         -DE/DX =    0.0                 !
 ! D85   D(23,21,26,29)         75.2183         -DE/DX =    0.0                 !
 ! D86   D(23,21,26,38)        -42.0793         -DE/DX =    0.0                 !
 ! D87   D(31,25,29,26)       -177.5463         -DE/DX =    0.0                 !
 ! D88   D(31,25,29,30)          0.6485         -DE/DX =    0.0                 !
 ! D89   D(21,26,28,16)       -157.7731         -DE/DX =    0.0                 !
 ! D90   D(21,26,28,39)        -39.0963         -DE/DX =    0.0                 !
 ! D91   D(21,26,28,40)         77.8386         -DE/DX =    0.0                 !
 ! D92   D(29,26,28,16)        -29.1141         -DE/DX =    0.0                 !
 ! D93   D(29,26,28,39)         89.5628         -DE/DX =    0.0                 !
 ! D94   D(29,26,28,40)       -153.5024         -DE/DX =    0.0                 !
 ! D95   D(38,26,28,16)         81.9255         -DE/DX =    0.0                 !
 ! D96   D(38,26,28,39)       -159.3976         -DE/DX =    0.0                 !
 ! D97   D(38,26,28,40)        -42.4628         -DE/DX =    0.0                 !
 ! D98   D(21,26,29,25)        -35.7354         -DE/DX =    0.0                 !
 ! D99   D(21,26,29,30)        146.058          -DE/DX =    0.0                 !
 ! D100  D(28,26,29,25)       -163.8823         -DE/DX =    0.0                 !
 ! D101  D(28,26,29,30)         17.9112         -DE/DX =    0.0                 !
 ! D102  D(38,26,29,25)         83.6654         -DE/DX =    0.0                 !
 ! D103  D(38,26,29,30)        -94.5412         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   31       3.021 Angstoms.
 Leave Link  103 at Sat Jul 24 23:48:56 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.719889   -0.622515   -0.674449
      2          6           0       -3.771895   -0.328368    0.420363
      3          6           0       -4.581554    0.933684    0.143363
      4          1           0       -3.972891    1.830808    0.158277
      5          1           0       -5.341108    1.042159    0.909953
      6          1           0       -5.082989    0.879735   -0.818878
      7          6           0       -4.710533   -1.522410    0.576008
      8          1           0       -4.197047   -2.448632    0.813686
      9          1           0       -5.283308   -1.681043   -0.333740
     10          1           0       -5.408630   -1.331676    1.383935
     11          6           0       -1.901124    0.603211   -1.008979
     12          8           0       -0.847493    0.850922   -0.470065
     13          7           0       -1.771504   -1.659021   -0.220059
     14          1           0       -2.233796   -2.303983    0.400535
     15          1           0       -1.452758   -2.205145   -1.007305
     16         29           0       -0.128993   -0.903203    0.705190
     17          1           0        4.414235   -0.731285    0.534174
     18          1           0        3.818789    0.498714    2.598323
     19          1           0        3.815328    2.018802    1.707902
     20          6           0        4.240394    1.018410    1.745320
     21          6           0        4.027546    0.280145    0.425286
     22          1           0        4.456813    2.018784   -0.783144
     23          6           0        4.807714    0.994919   -0.676414
     24          1           0        4.724773    0.503800   -1.635532
     25          8           0        3.002925   -1.021617   -1.930226
     26          6           0        2.524553    0.180900    0.084158
     27          1           0        5.304566    1.120677    1.927717
     28          7           0        1.645207   -0.090370    1.235188
     29          6           0        2.154639   -0.852448   -0.962432
     30          8           0        1.104819   -1.460879   -0.910395
     31          1           0        2.665800   -1.664654   -2.560296
     32          1           0        5.858206    1.032483   -0.407533
     33         17           0       -0.820242   -1.293010    2.847548
     34          1           0       -3.226235   -0.189376    1.350833
     35          1           0       -3.229567   -0.940832   -1.577411
     36          8           0       -2.431932    1.366517   -1.924614
     37          1           0       -1.885478    2.143277   -2.069464
     38          1           0        2.202497    1.130909   -0.339086
     39          1           0        2.077791   -0.752341    1.863494
     40          1           0        1.502247    0.750222    1.772489
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546562   0.000000
     3  C    2.560540   1.524811   0.000000
     4  H    2.877889   2.184291   1.084217   0.000000
     5  H    3.486010   2.140204   1.084597   1.749001   0.000000
     6  H    2.803901   2.171221   1.086395   1.758320   1.755524
     7  C    2.517165   1.526763   2.497241   3.458712   2.661984
     8  H    2.780511   2.197948   3.469472   4.335137   3.674746
     9  H    2.794223   2.163972   2.748979   3.780526   2.994318
    10  H    3.459651   2.148023   2.711997   3.683054   2.421633
    11  C    1.511519   2.531924   2.936291   2.676135   3.963391
    12  O    2.391371   3.276539   3.785016   3.335131   4.704636
    13  N    1.476566   2.486431   3.840647   4.143446   4.616857
    14  H    2.054072   2.503837   4.007567   4.492175   4.594732
    15  H    2.054539   3.307404   4.578826   4.898834   5.416653
    16  Cu   2.948717   3.698959   4.849237   4.748630   5.567091
    17  H    7.236596   8.196830   9.156914   8.777785   9.922351
    18  H    7.397465   7.940154   8.762522   8.272761   9.330040
    19  H    7.440512   8.045677   8.610046   7.943113   9.242883
    20  C    7.549401   8.232017   8.966617   8.404567   9.617879
    21  C    6.895802   7.823144   8.638471   8.153701   9.412080
    22  H    7.648093   8.641133   9.150297   8.484192   9.990978
    23  C    7.699409   8.750068   9.425186   8.859709  10.272166
    24  H    7.590471   8.781376   9.484566   8.979313  10.396696
    25  O    5.872551   7.204446   8.102302   7.820498   9.052551
    26  C    5.359583   6.325950   7.146114   6.704064   7.955648
    27  H    8.614050   9.314182  10.047599   9.471347  10.694503
    28  N    4.794158   5.483208   6.404164   6.034375   7.084984
    29  C    4.888437   6.108239   7.056156   6.782512   7.954972
    30  O    3.922616   5.180332   6.259327   6.144949   7.150444
    31  H    5.800699   7.218996   8.159979   7.980044   9.136741
    32  H    8.740364   9.760951  10.454752   9.879673  11.276547
    33  Cl   4.057423   3.941322   5.139868   5.189375   5.444770
    34  H    2.132079   1.087583   2.134511   2.461875   2.486713
    35  H    1.084637   2.158780   2.881447   3.353674   3.818093
    36  O    2.366871   3.188581   3.014091   2.632215   4.074713
    37  H    3.208101   3.983319   3.691685   3.068836   4.693694
    38  H    5.236110   6.196742   6.804043   6.234793   7.646826
    39  H    5.429157   6.039968   7.081554   6.796409   7.692174
    40  H    5.069353   5.550511   6.300821   5.809516   6.903673
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.802630   0.000000
     8  H    3.811586   1.085378   0.000000
     9  H    2.614015   1.086682   1.756628   0.000000
    10  H    3.138274   1.084649   1.743763   1.757319   0.000000
    11  C    3.199511   3.863059   4.231679   4.136778   4.666092
    12  O    4.249932   4.652961   4.873867   5.109392   5.385631
    13  N    4.215424   3.047995   2.752339   3.513712   3.988563
    14  H    4.443077   2.603051   2.011460   3.197927   3.462951
    15  H    4.767659   3.685933   3.302486   3.924473   4.704243
    16  Cu   5.481217   4.624999   4.353066   5.315203   5.340305
    17  H    9.727457   9.159095   8.785305   9.782518   9.877816
    18  H    9.542751   8.995779   8.724987   9.807982   9.485269
    19  H    9.319986   9.301165   9.217144  10.032066   9.818964
    20  C    9.670565   9.377748   9.169446  10.114863   9.937664
    21  C    9.214624   8.923337   8.674157   9.545385   9.620727
    22  H    9.607629   9.921068   9.868990  10.428837  10.641841
    23  C    9.892400   9.924845   9.755212  10.445426  10.678566
    24  H    9.848881   9.900578   9.711560  10.326175  10.731822
    25  O    8.380468   8.125850   7.836135   8.464353   9.046218
    26  C    7.692760   7.449138   7.254416   8.037672   8.180019
    27  H   10.747239  10.445824  10.210861  11.183332  11.003741
    28  N    7.101332   6.548335   6.314348   7.279842   7.163769
    29  C    7.443408   7.067265   6.785743   7.510318   7.933355
    30  O    6.616330   6.002625   5.661969   6.417879   6.906929
    31  H    8.339676   8.016666   7.687460   8.255067   8.992455
    32  H   10.949991  10.917558  10.710632  11.467432  11.650759
    33  Cl   6.027812   4.510752   4.107903   5.494554   4.816322
    34  H    3.049292   2.140204   2.516990   3.048673   2.463492
    35  H    2.706476   2.677444   2.987779   2.512465   3.697383
    36  O    2.913368   4.448711   5.016899   4.466413   5.204562
    37  H    3.658494   5.330733   5.894194   5.402167   6.034389
    38  H    7.305587   7.461065   7.422678   7.996523   8.183054
    39  H    7.818924   6.952120   6.584306   7.737966   7.524102
    40  H    7.077944   6.722727   6.605597   7.509395   7.228104
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209102   0.000000
    13  N    2.399351   2.686282   0.000000
    14  H    3.247949   3.554322   1.007386   0.000000
    15  H    2.843923   3.161411   1.009756   1.613010   0.000000
    16  Cu   2.889310   2.230341   2.031057   2.546605   2.525876
    17  H    6.636714   5.585487   6.300233   6.832829   6.242598
    18  H    6.763206   5.595824   6.621969   7.022760   6.935461
    19  H    6.485613   5.277252   6.961042   7.549012   7.277830
    20  C    6.743649   5.551809   6.868353   7.400127   7.097904
    21  C    6.108242   4.989333   6.148643   6.773679   6.185686
    22  H    6.517532   5.440367   7.255015   8.053053   7.267383
    23  C    6.728488   5.660803   7.108992   7.850187   7.038708
    24  H    6.656198   5.703417   6.991636   7.775017   6.774581
    25  O    5.247710   4.523737   5.111373   5.873683   4.701663
    26  C    4.578200   3.482354   4.683372   5.377418   4.764820
    27  H    7.798329   6.608325   7.900028   8.419471   8.083123
    28  N    4.253682   3.163459   4.031417   4.543500   4.370176
    29  C    4.309330   3.486645   4.076306   4.819023   3.852936
    30  O    3.647723   3.057750   2.964635   3.684523   2.665432
    31  H    5.329783   4.800043   5.016613   5.760321   4.434685
    32  H    7.794435   6.708448   8.092701   8.790078   8.018239
    33  Cl   4.431339   3.950158   3.232503   3.001345   4.011478
    34  H    2.820075   3.171167   2.596882   2.521817   3.573424
    35  H    2.114696   3.179760   2.117580   2.600387   2.254010
    36  O    1.304906   2.211785   3.534904   4.349499   3.815365
    37  H    1.869940   2.303404   4.229746   5.099053   4.497133
    38  H    4.191292   3.065614   4.857011   5.659171   4.993662
    39  H    5.091208   4.071025   4.469937   4.810159   4.776705
    40  H    4.397853   3.249688   4.526825   5.016816   5.019313
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.549695   0.000000
    18  H    4.597206   2.475512   0.000000
    19  H    5.010111   3.049476   1.761683   0.000000
    20  C    4.885285   2.135071   1.084181   1.087596   0.000000
    21  C    4.330758   1.088291   2.193955   2.170960   1.527360
    22  H    5.637620   3.049594   3.761915   2.572317   2.727767
    23  C    5.466514   2.144792   3.456601   2.778152   2.487408
    24  H    5.569352   2.515849   4.329707   3.781650   3.453926
    25  O    4.094918   2.854708   4.846111   4.810418   4.382086
    26  C    2.932962   2.146042   2.845536   2.771377   2.530809
    27  H    5.925726   2.482824   1.744730   1.752934   1.084523
    28  N    2.022221   2.927407   2.632416   3.062922   2.867861
    29  C    2.828164   2.712985   4.156201   4.258245   3.896461
    30  O    2.107940   3.683928   4.849406   5.129378   4.799117
    31  H    4.365097   3.674772   5.711470   5.753849   5.311921
    32  H    6.389959   2.466321   3.671416   3.101812   2.693007
    33  Cl   2.284616   5.750390   4.979257   5.809940   5.671650
    34  H    3.243349   7.703076   7.187632   7.388312   7.573963
    35  H    3.850357   7.932870   8.317954   8.317648   8.407110
    36  O    4.167856   7.570761   7.764119   7.255957   7.622961
    37  H    4.479396   7.397867   7.551920   6.839824   7.303713
    38  H    3.265573   3.020288   3.411809   2.753133   2.917264
    39  H    2.496863   2.688216   2.266315   3.274519   2.797566
    40  H    2.556146   3.493990   2.472170   2.638903   2.751384
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160426   0.000000
    23  C    1.527517   1.087576   0.000000
    24  H    2.187035   1.758848   1.080734   0.000000
    25  O    2.879734   3.560003   2.982570   2.319160   0.000000
    26  C    1.544410   2.804221   2.540457   2.811150   2.394291
    27  H    2.143496   2.978934   2.654087   3.662437   4.977017
    28  N    2.543376   4.053064   3.851432   4.251800   3.567978
    29  C    2.591584   3.684580   3.245518   2.982962   1.298011
    30  O    3.654796   4.833230   4.449396   4.182087   2.199048
    31  H    3.814484   4.464718   3.900017   3.129976   0.961321
    32  H    2.147305   1.754359   1.085008   1.752758   3.832825
    33  Cl   5.642980   7.210910   7.023306   7.353484   6.125144
    34  H    7.327647   8.273999   8.369983   8.521584   7.089457
    35  H    7.626747   8.274698   8.316058   8.084669   6.242993
    36  O    6.958957   7.013075   7.355852   7.214311   5.936404
    37  H    6.682731   6.472618   6.932398   6.824340   5.825155
    38  H    2.153803   2.463220   2.630483   2.904465   2.793883
    39  H    2.633631   4.510385   4.117831   4.563725   3.914166
    40  H    2.900528   4.107307   4.121058   4.696808   4.370532
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.465597   0.000000
    28  N    1.473672   3.916266   0.000000
    29  C    1.516574   4.708315   2.381138   0.000000
    30  O    2.387513   5.688338   2.602660   1.214502   0.000000
    31  H    3.227872   5.904525   4.233873   1.863902   2.280430
    32  H    3.475657   2.401601   4.659259   4.192528   5.391142
    33  Cl   4.582183   6.647199   3.181900   4.853860   4.225657
    34  H    5.900266   8.650063   4.873820   5.894460   5.048554
    35  H    6.093357   9.453421   5.691873   5.419934   4.416137
    36  O    5.477919   8.646056   5.360031   5.185193   4.640195
    37  H    5.285583   8.289747   5.326879   5.149994   4.824444
    38  H    1.088748   3.842048   2.068921   2.079557   2.872047
    39  H    2.058294   3.731541   1.010002   2.828743   3.023766
    40  H    2.054191   3.823476   1.007832   3.236350   3.499255
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.701105   0.000000
    33  Cl   6.444795   7.784930   0.000000
    34  H    7.224226   9.333373   3.040882   0.000000
    35  H    6.020410   9.372844   5.050657   3.023129   0.000000
    36  O    5.964810   8.434424   5.695977   3.712179   2.465893
    37  H    5.954442   7.997533   6.092602   4.351704   3.400061
    38  H    3.600499   3.657674   5.016670   5.836960   5.944147
    39  H    4.554996   4.757593   3.107939   5.358399   6.327986
    40  H    5.094949   4.879195   3.274829   4.839336   6.039169
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960702   0.000000
    38  H    4.903809   4.553091   0.000000
    39  H    6.259147   6.289696   2.900611   0.000000
    40  H    5.433797   5.308285   2.256994   1.611592   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 9.76D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.652688    0.846038   -0.401132
      2          6           0       -3.693491   -0.034020    0.329677
      3          6           0       -4.396509    0.697545    1.467934
      4          1           0       -3.718896    0.970607    2.269060
      5          1           0       -5.155875    0.048363    1.890163
      6          1           0       -4.886933    1.600660    1.115626
      7          6           0       -4.725973   -0.556569   -0.666279
      8          1           0       -4.290977   -1.122365   -1.484019
      9          1           0       -5.296552    0.263897   -1.093073
     10          1           0       -5.418145   -1.218382   -0.157000
     11          6           0       -1.734639    1.552080    0.570145
     12          8           0       -0.672439    1.090227    0.917064
     13          7           0       -1.796029    0.021064   -1.276232
     14          1           0       -2.316772   -0.765576   -1.629575
     15          1           0       -1.510450    0.555469   -2.083984
     16         29           0       -0.112055   -0.650107   -0.360288
     17          1           0        4.432467   -0.616437   -0.574544
     18          1           0        3.907191   -2.097718    1.338059
     19          1           0        4.036921   -0.734896    2.446849
     20          6           0        4.380745   -1.135279    1.495880
     21          6           0        4.128784   -0.146843    0.359069
     22          1           0        4.711681    1.572114    1.530760
     23          6           0        4.978736    1.101685    0.587257
     24          1           0        4.870735    1.832681   -0.201392
     25          8           0        3.037704    1.648832   -1.610186
     26          6           0        2.627649    0.199806    0.251214
     27          1           0        5.446979   -1.314201    1.581449
     28          7           0        1.713310   -0.936625    0.461495
     29          6           0        2.191851    0.835933   -1.054703
     30          8           0        1.096458    0.618648   -1.532110
     31          1           0        2.659628    2.029205   -2.408002
     32          1           0        6.024976    0.819814    0.643587
     33         17           0       -0.862381   -2.764034    0.073066
     34          1           0       -3.151791   -0.879615    0.747251
     35          1           0       -3.173134    1.602027   -0.979105
     36          8           0       -2.190195    2.696960    0.999677
     37          1           0       -1.581866    3.080362    1.636770
     38          1           0        2.387981    0.939841    1.012975
     39          1           0        2.083077   -1.773100    0.032910
     40          1           0        1.629845   -1.141712    1.444703
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5649078      0.1906082      0.1686070
 Leave Link  202 at Sat Jul 24 23:48:56 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37902-102.75047 -39.75302 -34.83931 -34.82034
 Alpha  occ. eigenvalues --  -34.79880 -19.77245 -19.76536 -19.72989 -19.71986
 Alpha  occ. eigenvalues --  -14.85949 -14.85702 -10.78033 -10.77038 -10.66885
 Alpha  occ. eigenvalues --  -10.66356 -10.61268 -10.61086 -10.57904 -10.57779
 Alpha  occ. eigenvalues --  -10.57642 -10.57199  -9.82700  -7.47772  -7.47445
 Alpha  occ. eigenvalues --   -7.47429  -4.78138  -3.24609  -3.20926  -3.16600
 Alpha  occ. eigenvalues --   -1.32092  -1.31068  -1.22193  -1.21282  -1.08876
 Alpha  occ. eigenvalues --   -1.08510  -0.94087  -0.93867  -0.87005  -0.86208
 Alpha  occ. eigenvalues --   -0.85762  -0.80147  -0.79726  -0.75609  -0.75079
 Alpha  occ. eigenvalues --   -0.69824  -0.69271  -0.66780  -0.66351  -0.65102
 Alpha  occ. eigenvalues --   -0.63861  -0.62237  -0.62037  -0.59916  -0.59276
 Alpha  occ. eigenvalues --   -0.58819  -0.57669  -0.56865  -0.55888  -0.54906
 Alpha  occ. eigenvalues --   -0.54459  -0.54083  -0.53418  -0.52638  -0.52392
 Alpha  occ. eigenvalues --   -0.51843  -0.50905  -0.49240  -0.47891  -0.47507
 Alpha  occ. eigenvalues --   -0.46686  -0.46128  -0.45656  -0.44912  -0.44281
 Alpha  occ. eigenvalues --   -0.43232  -0.42585  -0.42004  -0.41610  -0.41426
 Alpha  occ. eigenvalues --   -0.41109  -0.40831  -0.40331  -0.39519  -0.34855
 Alpha  occ. eigenvalues --   -0.34557  -0.34326
 Alpha virt. eigenvalues --   -0.00424   0.00648   0.01097   0.01486   0.01740
 Alpha virt. eigenvalues --    0.01945   0.02699   0.03084   0.03368   0.04222
 Alpha virt. eigenvalues --    0.04676   0.04953   0.05093   0.05265   0.05707
 Alpha virt. eigenvalues --    0.05887   0.06556   0.07178   0.07191   0.07417
 Alpha virt. eigenvalues --    0.08060   0.08584   0.08889   0.09240   0.09375
 Alpha virt. eigenvalues --    0.09663   0.10156   0.10537   0.10787   0.11524
 Alpha virt. eigenvalues --    0.11859   0.12359   0.12649   0.12686   0.12927
 Alpha virt. eigenvalues --    0.13159   0.13703   0.13896   0.14066   0.14446
 Alpha virt. eigenvalues --    0.14572   0.15080   0.15159   0.15639   0.15661
 Alpha virt. eigenvalues --    0.15790   0.16228   0.16355   0.16471   0.17003
 Alpha virt. eigenvalues --    0.17046   0.17347   0.17701   0.18130   0.18213
 Alpha virt. eigenvalues --    0.18305   0.18817   0.19029   0.19232   0.19537
 Alpha virt. eigenvalues --    0.19878   0.20065   0.20226   0.20361   0.20517
 Alpha virt. eigenvalues --    0.21259   0.21452   0.21848   0.22089   0.22584
 Alpha virt. eigenvalues --    0.22913   0.23440   0.23606   0.23820   0.24403
 Alpha virt. eigenvalues --    0.24819   0.24913   0.25074   0.25547   0.25894
 Alpha virt. eigenvalues --    0.26555   0.26923   0.27540   0.27728   0.28030
 Alpha virt. eigenvalues --    0.28183   0.28478   0.28897   0.29239   0.29495
 Alpha virt. eigenvalues --    0.30092   0.30377   0.31010   0.31248   0.31453
 Alpha virt. eigenvalues --    0.32202   0.32486   0.32701   0.33151   0.33627
 Alpha virt. eigenvalues --    0.33946   0.34173   0.34554   0.34711   0.35125
 Alpha virt. eigenvalues --    0.35791   0.36171   0.36589   0.36968   0.37254
 Alpha virt. eigenvalues --    0.37607   0.37823   0.38124   0.39113   0.39385
 Alpha virt. eigenvalues --    0.39653   0.40106   0.40397   0.40684   0.41419
 Alpha virt. eigenvalues --    0.42504   0.42635   0.43101   0.44253   0.44554
 Alpha virt. eigenvalues --    0.45312   0.45755   0.46047   0.47126   0.47360
 Alpha virt. eigenvalues --    0.47975   0.48738   0.49093   0.49789   0.50388
 Alpha virt. eigenvalues --    0.51401   0.51895   0.52596   0.53307   0.53728
 Alpha virt. eigenvalues --    0.54764   0.54904   0.55755   0.56873   0.57054
 Alpha virt. eigenvalues --    0.57751   0.58321   0.59086   0.59837   0.60511
 Alpha virt. eigenvalues --    0.60965   0.61881   0.62344   0.63033   0.63340
 Alpha virt. eigenvalues --    0.64394   0.65047   0.65936   0.66336   0.67334
 Alpha virt. eigenvalues --    0.68022   0.68823   0.69542   0.71188   0.71543
 Alpha virt. eigenvalues --    0.72139   0.72579   0.73384   0.73551   0.74029
 Alpha virt. eigenvalues --    0.74551   0.75180   0.76017   0.76338   0.77081
 Alpha virt. eigenvalues --    0.77601   0.77724   0.77971   0.78875   0.79501
 Alpha virt. eigenvalues --    0.80218   0.80611   0.81774   0.81905   0.82394
 Alpha virt. eigenvalues --    0.82820   0.83518   0.84360   0.84691   0.84769
 Alpha virt. eigenvalues --    0.86217   0.86715   0.87342   0.87711   0.88284
 Alpha virt. eigenvalues --    0.89299   0.91231   0.93708   0.95283   0.96380
 Alpha virt. eigenvalues --    0.97369   0.98754   1.00518   1.00847   1.01746
 Alpha virt. eigenvalues --    1.03686   1.05394   1.05600   1.06830   1.07868
 Alpha virt. eigenvalues --    1.08596   1.09703   1.10581   1.12286   1.14275
 Alpha virt. eigenvalues --    1.15128   1.15813   1.17170   1.18907   1.19786
 Alpha virt. eigenvalues --    1.20608   1.21170   1.21858   1.23384   1.24966
 Alpha virt. eigenvalues --    1.25281   1.25972   1.26476   1.26924   1.27972
 Alpha virt. eigenvalues --    1.29434   1.30656   1.31704   1.33165   1.34080
 Alpha virt. eigenvalues --    1.35767   1.37573   1.38582   1.40137   1.40556
 Alpha virt. eigenvalues --    1.42233   1.44536   1.45719   1.48010   1.49666
 Alpha virt. eigenvalues --    1.50293   1.51007   1.52311   1.53714   1.55394
 Alpha virt. eigenvalues --    1.55529   1.56293   1.56501   1.56800   1.57643
 Alpha virt. eigenvalues --    1.57879   1.59425   1.61361   1.61844   1.62514
 Alpha virt. eigenvalues --    1.63187   1.64144   1.65118   1.66059   1.67098
 Alpha virt. eigenvalues --    1.67883   1.68440   1.69504   1.70103   1.70639
 Alpha virt. eigenvalues --    1.71452   1.72052   1.72635   1.73639   1.74909
 Alpha virt. eigenvalues --    1.75215   1.75511   1.77304   1.77430   1.77771
 Alpha virt. eigenvalues --    1.78411   1.81521   1.81798   1.82285   1.83700
 Alpha virt. eigenvalues --    1.84472   1.85267   1.86264   1.86760   1.87219
 Alpha virt. eigenvalues --    1.88289   1.89665   1.90735   1.91858   1.92978
 Alpha virt. eigenvalues --    1.93577   1.95081   1.95425   1.96345   1.97311
 Alpha virt. eigenvalues --    1.98074   1.98880   2.01362   2.01518   2.03038
 Alpha virt. eigenvalues --    2.04387   2.05715   2.07238   2.08274   2.09017
 Alpha virt. eigenvalues --    2.10173   2.11249   2.12541   2.12953   2.16153
 Alpha virt. eigenvalues --    2.17376   2.17581   2.18444   2.19451   2.20109
 Alpha virt. eigenvalues --    2.20705   2.22057   2.23882   2.24950   2.26490
 Alpha virt. eigenvalues --    2.27066   2.28177   2.29867   2.30774   2.31489
 Alpha virt. eigenvalues --    2.33906   2.35259   2.37020   2.39765   2.40621
 Alpha virt. eigenvalues --    2.41498   2.42646   2.43936   2.45060   2.46279
 Alpha virt. eigenvalues --    2.48730   2.49774   2.52070   2.52772   2.57497
 Alpha virt. eigenvalues --    2.58891   2.59463   2.61055   2.62683   2.63102
 Alpha virt. eigenvalues --    2.63261   2.64000   2.64294   2.65765   2.65861
 Alpha virt. eigenvalues --    2.66531   2.67269   2.68366   2.68922   2.69776
 Alpha virt. eigenvalues --    2.71150   2.71917   2.72906   2.73720   2.74427
 Alpha virt. eigenvalues --    2.75031   2.75586   2.76387   2.77879   2.78726
 Alpha virt. eigenvalues --    2.79135   2.80164   2.82657   2.84235   2.85105
 Alpha virt. eigenvalues --    2.85722   2.86183   2.88049   2.90151   2.90741
 Alpha virt. eigenvalues --    2.91753   2.92386   2.94650   2.96305   2.97367
 Alpha virt. eigenvalues --    2.98778   2.99457   3.02385   3.03169   3.04946
 Alpha virt. eigenvalues --    3.06200   3.07678   3.09052   3.09104   3.12297
 Alpha virt. eigenvalues --    3.12829   3.13852   3.14527   3.16578   3.16911
 Alpha virt. eigenvalues --    3.17298   3.18543   3.19984   3.23388   3.25031
 Alpha virt. eigenvalues --    3.27835   3.29866   3.31420   3.32461   3.34653
 Alpha virt. eigenvalues --    3.36143   3.37058   3.38103   3.38829   3.40530
 Alpha virt. eigenvalues --    3.43705   3.48961   3.51156   3.59745   3.61879
 Alpha virt. eigenvalues --    3.71716   3.73363   3.75344   3.76066   3.82848
 Alpha virt. eigenvalues --    3.84261   3.94775   3.94883   3.95094   3.95438
 Alpha virt. eigenvalues --    3.97051   3.98329   3.99870   4.00335   4.00646
 Alpha virt. eigenvalues --    4.00936   4.01792   4.03670   4.04370   4.06814
 Alpha virt. eigenvalues --    4.07909   4.08668   4.10405   4.14978   4.16885
 Alpha virt. eigenvalues --    4.23357   4.24881   4.26088   4.27492   4.33093
 Alpha virt. eigenvalues --    4.40730   4.43005   4.45156   4.46522   4.48202
 Alpha virt. eigenvalues --    4.51232   4.88000   4.90427   4.98720   4.99321
 Alpha virt. eigenvalues --    5.19122   5.22987   5.26553   5.30315   5.46471
 Alpha virt. eigenvalues --    5.47802   5.60775   5.61460   5.85524   5.86240
 Alpha virt. eigenvalues --    6.11885   6.13281   7.63288   7.65348   7.68044
 Alpha virt. eigenvalues --    7.73298   7.78804  10.08108  10.14396  10.22651
 Alpha virt. eigenvalues --   10.30070  24.21617  24.22537  24.24334  24.26401
 Alpha virt. eigenvalues --   24.27231  24.28545  24.41380  24.42007  24.42273
 Alpha virt. eigenvalues --   24.42598  26.31517  26.54057  26.76712  33.00722
 Alpha virt. eigenvalues --   36.10214  36.12184  43.73257  43.79555  43.84926
 Alpha virt. eigenvalues --   50.48955  50.49883  50.61590  50.63386 185.53701
 Alpha virt. eigenvalues --  217.12945 982.32847
  Beta  occ. eigenvalues -- -325.37898-102.74975 -39.72377 -34.79826 -34.79313
  Beta  occ. eigenvalues --  -34.78941 -19.77240 -19.76536 -19.72859 -19.71958
  Beta  occ. eigenvalues --  -14.85730 -14.85491 -10.78035 -10.77035 -10.66888
  Beta  occ. eigenvalues --  -10.66362 -10.61268 -10.61080 -10.57904 -10.57778
  Beta  occ. eigenvalues --  -10.57642 -10.57198  -9.82628  -7.47528  -7.47403
  Beta  occ. eigenvalues --   -7.47389  -4.71646  -3.14135  -3.13426  -3.12596
  Beta  occ. eigenvalues --   -1.32014  -1.31051  -1.22018  -1.21241  -1.08520
  Beta  occ. eigenvalues --   -1.08181  -0.94022  -0.93788  -0.86564  -0.86090
  Beta  occ. eigenvalues --   -0.85691  -0.80138  -0.79711  -0.75492  -0.75038
  Beta  occ. eigenvalues --   -0.69776  -0.69197  -0.66330  -0.65767  -0.64675
  Beta  occ. eigenvalues --   -0.62989  -0.61965  -0.59975  -0.59080  -0.58668
  Beta  occ. eigenvalues --   -0.57297  -0.56758  -0.54701  -0.54480  -0.53068
  Beta  occ. eigenvalues --   -0.52662  -0.52410  -0.51620  -0.51334  -0.50716
  Beta  occ. eigenvalues --   -0.50466  -0.49085  -0.48036  -0.47471  -0.46613
  Beta  occ. eigenvalues --   -0.46117  -0.45531  -0.44865  -0.44147  -0.43428
  Beta  occ. eigenvalues --   -0.42518  -0.42327  -0.41811  -0.41356  -0.41095
  Beta  occ. eigenvalues --   -0.40735  -0.40403  -0.39387  -0.37485  -0.34328
  Beta  occ. eigenvalues --   -0.34091
  Beta virt. eigenvalues --   -0.04087  -0.00346   0.00670   0.01120   0.01488
  Beta virt. eigenvalues --    0.01753   0.01956   0.02716   0.03102   0.03379
  Beta virt. eigenvalues --    0.04228   0.04683   0.04963   0.05110   0.05299
  Beta virt. eigenvalues --    0.05723   0.05902   0.06605   0.07193   0.07200
  Beta virt. eigenvalues --    0.07423   0.08071   0.08598   0.08897   0.09264
  Beta virt. eigenvalues --    0.09418   0.09671   0.10173   0.10549   0.10804
  Beta virt. eigenvalues --    0.11537   0.11913   0.12397   0.12669   0.12698
  Beta virt. eigenvalues --    0.12959   0.13183   0.13715   0.13934   0.14074
  Beta virt. eigenvalues --    0.14459   0.14583   0.15140   0.15208   0.15665
  Beta virt. eigenvalues --    0.15689   0.15802   0.16262   0.16376   0.16484
  Beta virt. eigenvalues --    0.17057   0.17063   0.17388   0.17731   0.18151
  Beta virt. eigenvalues --    0.18233   0.18311   0.18846   0.19039   0.19248
  Beta virt. eigenvalues --    0.19616   0.19903   0.20098   0.20265   0.20442
  Beta virt. eigenvalues --    0.20537   0.21294   0.21487   0.21907   0.22115
  Beta virt. eigenvalues --    0.22600   0.22941   0.23502   0.23650   0.23841
  Beta virt. eigenvalues --    0.24435   0.24838   0.24956   0.25120   0.25591
  Beta virt. eigenvalues --    0.25932   0.26572   0.26950   0.27563   0.27753
  Beta virt. eigenvalues --    0.28046   0.28215   0.28535   0.28970   0.29261
  Beta virt. eigenvalues --    0.29524   0.30144   0.30429   0.31074   0.31290
  Beta virt. eigenvalues --    0.31495   0.32236   0.32519   0.32720   0.33192
  Beta virt. eigenvalues --    0.33683   0.34005   0.34197   0.34578   0.34760
  Beta virt. eigenvalues --    0.35193   0.35826   0.36212   0.36616   0.37023
  Beta virt. eigenvalues --    0.37273   0.37641   0.37861   0.38202   0.39188
  Beta virt. eigenvalues --    0.39428   0.39695   0.40124   0.40425   0.40721
  Beta virt. eigenvalues --    0.41454   0.42536   0.42662   0.43176   0.44297
  Beta virt. eigenvalues --    0.44588   0.45362   0.45780   0.46092   0.47186
  Beta virt. eigenvalues --    0.47418   0.48011   0.48811   0.49104   0.49821
  Beta virt. eigenvalues --    0.50421   0.51473   0.52001   0.52758   0.53371
  Beta virt. eigenvalues --    0.53810   0.54834   0.54972   0.55865   0.56961
  Beta virt. eigenvalues --    0.57128   0.57810   0.58403   0.59163   0.59862
  Beta virt. eigenvalues --    0.60544   0.61025   0.61922   0.62370   0.63064
  Beta virt. eigenvalues --    0.63407   0.64435   0.65143   0.66021   0.66360
  Beta virt. eigenvalues --    0.67371   0.68053   0.68905   0.69613   0.71234
  Beta virt. eigenvalues --    0.71633   0.72226   0.72595   0.73406   0.73635
  Beta virt. eigenvalues --    0.74038   0.74570   0.75205   0.76028   0.76435
  Beta virt. eigenvalues --    0.77102   0.77632   0.77747   0.78040   0.78907
  Beta virt. eigenvalues --    0.79541   0.80252   0.80650   0.81834   0.81994
  Beta virt. eigenvalues --    0.82414   0.82980   0.83570   0.84379   0.84744
  Beta virt. eigenvalues --    0.84794   0.86234   0.86806   0.87368   0.87821
  Beta virt. eigenvalues --    0.88388   0.89541   0.91299   0.93787   0.95346
  Beta virt. eigenvalues --    0.96446   0.97466   0.98818   1.00693   1.00934
  Beta virt. eigenvalues --    1.01833   1.03808   1.05534   1.05706   1.06966
  Beta virt. eigenvalues --    1.07937   1.08619   1.09904   1.10672   1.12731
  Beta virt. eigenvalues --    1.14375   1.15302   1.15858   1.17262   1.18966
  Beta virt. eigenvalues --    1.19895   1.20698   1.21371   1.21934   1.23574
  Beta virt. eigenvalues --    1.25032   1.25337   1.26006   1.26500   1.26977
  Beta virt. eigenvalues --    1.28036   1.29502   1.30750   1.31758   1.33216
  Beta virt. eigenvalues --    1.34139   1.35880   1.37604   1.38700   1.40198
  Beta virt. eigenvalues --    1.40651   1.42360   1.44656   1.45949   1.48095
  Beta virt. eigenvalues --    1.49718   1.50322   1.51139   1.52384   1.53753
  Beta virt. eigenvalues --    1.55440   1.55550   1.56302   1.56514   1.56826
  Beta virt. eigenvalues --    1.57688   1.58032   1.59694   1.61483   1.61944
  Beta virt. eigenvalues --    1.62626   1.63237   1.64354   1.65183   1.66109
  Beta virt. eigenvalues --    1.67147   1.67906   1.68460   1.69570   1.70198
  Beta virt. eigenvalues --    1.70694   1.71635   1.72066   1.72662   1.73709
  Beta virt. eigenvalues --    1.74956   1.75348   1.75648   1.77350   1.77518
  Beta virt. eigenvalues --    1.77801   1.78547   1.81585   1.82014   1.82502
  Beta virt. eigenvalues --    1.83772   1.84516   1.85316   1.86338   1.86973
  Beta virt. eigenvalues --    1.87295   1.88406   1.89810   1.90765   1.91975
  Beta virt. eigenvalues --    1.93076   1.93843   1.95141   1.95647   1.96544
  Beta virt. eigenvalues --    1.97401   1.98193   1.99418   2.01480   2.01645
  Beta virt. eigenvalues --    2.03362   2.04602   2.05797   2.07372   2.08444
  Beta virt. eigenvalues --    2.09065   2.10316   2.11409   2.12658   2.13163
  Beta virt. eigenvalues --    2.16205   2.17527   2.17815   2.18515   2.19569
  Beta virt. eigenvalues --    2.20175   2.20765   2.22103   2.24115   2.25029
  Beta virt. eigenvalues --    2.26562   2.27254   2.28764   2.30012   2.30794
  Beta virt. eigenvalues --    2.31657   2.34603   2.36272   2.37102   2.40108
  Beta virt. eigenvalues --    2.40781   2.42063   2.42763   2.44144   2.45125
  Beta virt. eigenvalues --    2.46681   2.49144   2.50573   2.52110   2.52977
  Beta virt. eigenvalues --    2.57575   2.58973   2.59551   2.61164   2.62826
  Beta virt. eigenvalues --    2.63120   2.63330   2.64032   2.64315   2.65845
  Beta virt. eigenvalues --    2.65928   2.66689   2.67322   2.68445   2.69036
  Beta virt. eigenvalues --    2.69927   2.71321   2.72001   2.72998   2.73843
  Beta virt. eigenvalues --    2.74506   2.75163   2.75656   2.76466   2.77968
  Beta virt. eigenvalues --    2.78930   2.79217   2.80204   2.82681   2.84262
  Beta virt. eigenvalues --    2.85136   2.85759   2.86209   2.88149   2.90192
  Beta virt. eigenvalues --    2.90801   2.91822   2.92462   2.94715   2.96373
  Beta virt. eigenvalues --    2.97457   2.98849   2.99555   3.02428   3.03225
  Beta virt. eigenvalues --    3.05025   3.06269   3.07786   3.09158   3.09221
  Beta virt. eigenvalues --    3.12425   3.12867   3.13903   3.14564   3.16647
  Beta virt. eigenvalues --    3.16948   3.17326   3.18635   3.20035   3.23511
  Beta virt. eigenvalues --    3.25113   3.27893   3.29979   3.31427   3.32478
  Beta virt. eigenvalues --    3.34695   3.36172   3.37131   3.38178   3.38890
  Beta virt. eigenvalues --    3.40610   3.43799   3.49050   3.51217   3.59772
  Beta virt. eigenvalues --    3.61894   3.71837   3.73461   3.75429   3.76181
  Beta virt. eigenvalues --    3.82889   3.84356   3.94782   3.94886   3.95107
  Beta virt. eigenvalues --    3.95457   3.97059   3.98339   4.00030   4.00374
  Beta virt. eigenvalues --    4.00867   4.01100   4.02203   4.04307   4.06774
  Beta virt. eigenvalues --    4.07939   4.08377   4.11634   4.14365   4.16520
  Beta virt. eigenvalues --    4.20417   4.23668   4.25452   4.26444   4.27574
  Beta virt. eigenvalues --    4.34841   4.41038   4.43096   4.45377   4.46534
  Beta virt. eigenvalues --    4.48390   4.51506   4.88127   4.90549   4.98827
  Beta virt. eigenvalues --    4.99436   5.19120   5.22992   5.26646   5.30344
  Beta virt. eigenvalues --    5.46613   5.47993   5.60803   5.61466   5.85537
  Beta virt. eigenvalues --    5.86286   6.11963   6.13337   7.65372   7.66993
  Beta virt. eigenvalues --    7.69910   7.75095   7.89510  10.08228  10.16794
  Beta virt. eigenvalues --   10.25456  10.33779  24.21615  24.22536  24.24331
  Beta virt. eigenvalues --   24.26404  24.27229  24.28545  24.41380  24.42008
  Beta virt. eigenvalues --   24.42274  24.42599  26.31554  26.54094  26.76876
  Beta virt. eigenvalues --   33.03558  36.10394  36.12368  43.75111  43.81740
  Beta virt. eigenvalues --   43.87758  50.48974  50.49890  50.61669  50.63412
  Beta virt. eigenvalues --  185.54703 217.12999 982.33035
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   23.929918  -7.700135  -0.457643  -0.016953  -0.032249   0.059706
     2  C   -7.700135  11.091378  -0.363851  -0.044698  -0.095985   0.090118
     3  C   -0.457643  -0.363851   6.353313   0.416952   0.445713   0.323084
     4  H   -0.016953  -0.044698   0.416952   0.574973  -0.022479  -0.041958
     5  H   -0.032249  -0.095985   0.445713  -0.022479   0.527598  -0.032749
     6  H    0.059706   0.090118   0.323084  -0.041958  -0.032749   0.510981
     7  C    0.668968  -0.977718  -0.330862   0.030419   0.015319  -0.033708
     8  H   -0.107514  -0.082109   0.032387  -0.004430   0.003503  -0.005667
     9  H   -0.056341   0.142424  -0.037684  -0.002376  -0.000289   0.011101
    10  H   -0.040739  -0.025994   0.017910   0.003819  -0.000444   0.001898
    11  C   -6.373925   1.741835   0.466590  -0.041012   0.019616  -0.055152
    12  O   -0.275272   0.021615   0.017331   0.008031   0.000123  -0.003185
    13  N   -2.990031   0.994553  -0.000651  -0.006031   0.007305  -0.008215
    14  H   -0.243008   0.236164   0.004928   0.002348   0.001457  -0.000377
    15  H    0.079508  -0.100034   0.000069   0.000184   0.000169  -0.001335
    16  Cu  -0.278798   0.139186   0.089799   0.002974   0.000051  -0.001760
    17  H   -0.000529   0.000002   0.000118   0.000005   0.000001  -0.000003
    18  H   -0.002669   0.000529  -0.000047  -0.000049   0.000001   0.000000
    19  H    0.003569  -0.000597   0.000186   0.000076  -0.000005  -0.000001
    20  C   -0.011797   0.003644  -0.000510  -0.000247  -0.000001   0.000027
    21  C   -0.060351   0.009329   0.000279   0.000537   0.000072  -0.000138
    22  H   -0.000077  -0.000061  -0.000031  -0.000002   0.000001   0.000001
    23  C   -0.002738   0.000531  -0.000267  -0.000034   0.000002  -0.000008
    24  H    0.000353   0.000057  -0.000023  -0.000006   0.000002  -0.000001
    25  O    0.000187  -0.000774   0.000056   0.000027  -0.000001  -0.000003
    26  C    0.263959  -0.112674   0.016574  -0.000730  -0.000298   0.000256
    27  H   -0.001108   0.000221  -0.000054  -0.000012   0.000001   0.000000
    28  N   -0.070153  -0.011449  -0.006213  -0.001231  -0.000021   0.000002
    29  C   -0.342455   0.101719  -0.003912   0.001275  -0.000046  -0.000185
    30  O    0.063606  -0.020592   0.000813   0.000138  -0.000058   0.000076
    31  H   -0.008461   0.001698   0.000151   0.000054  -0.000002  -0.000004
    32  H    0.000029  -0.000026   0.000013   0.000004   0.000000   0.000000
    33  Cl  -0.025306   0.017673  -0.046927  -0.003443   0.002123  -0.000549
    34  H   -0.124915   0.657646  -0.158092  -0.030053  -0.009392   0.003242
    35  H    0.922870  -0.070183  -0.034692  -0.005394  -0.002129   0.010229
    36  O   -0.133681  -0.055063   0.020517  -0.006393   0.002024  -0.004974
    37  H   -0.117894   0.026159   0.005883  -0.003229   0.000433  -0.001285
    38  H   -0.012689  -0.001089   0.002863  -0.000333   0.000022  -0.000093
    39  H    0.028899  -0.008414   0.001422   0.000568  -0.000027   0.000005
    40  H    0.010967  -0.006672  -0.000647   0.000295   0.000203  -0.000143
               7          8          9         10         11         12
     1  C    0.668968  -0.107514  -0.056341  -0.040739  -6.373925  -0.275272
     2  C   -0.977718  -0.082109   0.142424  -0.025994   1.741835   0.021615
     3  C   -0.330862   0.032387  -0.037684   0.017910   0.466590   0.017331
     4  H    0.030419  -0.004430  -0.002376   0.003819  -0.041012   0.008031
     5  H    0.015319   0.003503  -0.000289  -0.000444   0.019616   0.000123
     6  H   -0.033708  -0.005667   0.011101   0.001898  -0.055152  -0.003185
     7  C    6.602462   0.422765   0.341426   0.390892  -0.439113   0.005298
     8  H    0.422765   0.620545  -0.053971  -0.025264   0.043860  -0.002278
     9  H    0.341426  -0.053971   0.519903  -0.029708  -0.016482   0.001081
    10  H    0.390892  -0.025264  -0.029708   0.532164   0.006250   0.000191
    11  C   -0.439113   0.043860  -0.016482   0.006250   9.288074   0.470457
    12  O    0.005298  -0.002278   0.001081   0.000191   0.470457   8.002560
    13  N    0.071654   0.015559   0.004075   0.011094   0.723570   0.078861
    14  H   -0.018509  -0.019725   0.005567   0.003315  -0.016659   0.014976
    15  H    0.035299   0.010563  -0.000693  -0.001173  -0.009699  -0.008879
    16  Cu  -0.036904   0.037665  -0.011573   0.004511  -0.252987   0.078240
    17  H   -0.000158  -0.000002  -0.000002  -0.000001   0.001467  -0.000538
    18  H   -0.000074  -0.000001   0.000007  -0.000012   0.002216   0.000343
    19  H   -0.000047  -0.000029   0.000000   0.000002  -0.002005   0.000364
    20  C    0.000161  -0.000086   0.000014   0.000010   0.001429  -0.000959
    21  C    0.000059   0.000006   0.000013   0.000024   0.003830   0.016338
    22  H    0.000008   0.000015  -0.000002  -0.000001   0.001559  -0.000580
    23  C    0.000215   0.000016   0.000009  -0.000005   0.003620   0.003004
    24  H    0.000015  -0.000014   0.000001   0.000000   0.000123   0.000385
    25  O   -0.000026   0.000041  -0.000006  -0.000001   0.003264   0.000131
    26  C   -0.012652   0.000221  -0.000351  -0.000429   0.120814   0.012282
    27  H    0.000026   0.000005   0.000001   0.000000   0.000288  -0.000091
    28  N    0.007533   0.002798  -0.000237  -0.000070   0.028342  -0.011483
    29  C    0.002212  -0.001037   0.000243   0.000623   0.023256   0.017210
    30  O    0.000096   0.000736  -0.000138  -0.000040   0.001822  -0.018568
    31  H   -0.000160   0.000058  -0.000012   0.000010   0.001697   0.000401
    32  H   -0.000006  -0.000002   0.000000   0.000000  -0.000182   0.000159
    33  Cl   0.082913  -0.008593   0.002385  -0.003030  -0.066370  -0.021808
    34  H   -0.144017  -0.000850   0.011127  -0.018226   0.066139  -0.016594
    35  H   -0.113240  -0.010231   0.001294   0.000223  -0.224967  -0.023021
    36  O   -0.003345  -0.000662   0.001125   0.000481   0.451497  -0.123591
    37  H   -0.005082   0.000564  -0.000439  -0.000163   0.086984  -0.003725
    38  H   -0.001634  -0.000250   0.000041   0.000003  -0.002373   0.008694
    39  H   -0.000698   0.000116  -0.000199   0.000185  -0.013715   0.001522
    40  H    0.000628   0.000670  -0.000177  -0.000023   0.009419  -0.008671
              13         14         15         16         17         18
     1  C   -2.990031  -0.243008   0.079508  -0.278798  -0.000529  -0.002669
     2  C    0.994553   0.236164  -0.100034   0.139186   0.000002   0.000529
     3  C   -0.000651   0.004928   0.000069   0.089799   0.000118  -0.000047
     4  H   -0.006031   0.002348   0.000184   0.002974   0.000005  -0.000049
     5  H    0.007305   0.001457   0.000169   0.000051   0.000001   0.000001
     6  H   -0.008215  -0.000377  -0.001335  -0.001760  -0.000003   0.000000
     7  C    0.071654  -0.018509   0.035299  -0.036904  -0.000158  -0.000074
     8  H    0.015559  -0.019725   0.010563   0.037665  -0.000002  -0.000001
     9  H    0.004075   0.005567  -0.000693  -0.011573  -0.000002   0.000007
    10  H    0.011094   0.003315  -0.001173   0.004511  -0.000001  -0.000012
    11  C    0.723570  -0.016659  -0.009699  -0.252987   0.001467   0.002216
    12  O    0.078861   0.014976  -0.008879   0.078240  -0.000538   0.000343
    13  N    7.708290   0.348950   0.327442  -0.334446  -0.001822   0.002362
    14  H    0.348950   0.492707  -0.065156   0.022269   0.000174   0.000034
    15  H    0.327442  -0.065156   0.376004   0.038535  -0.000410  -0.000029
    16  Cu  -0.334446   0.022269   0.038535  30.287766   0.018377   0.018362
    17  H   -0.001822   0.000174  -0.000410   0.018377   0.511684  -0.009894
    18  H    0.002362   0.000034  -0.000029   0.018362  -0.009894   0.581089
    19  H   -0.000505   0.000328  -0.000223   0.012689   0.011052  -0.043751
    20  C    0.005018   0.001434  -0.000578   0.068626  -0.089189   0.371091
    21  C    0.039671   0.000198   0.000992  -0.264807   0.653682   0.073369
    22  H   -0.000731  -0.000248   0.000210   0.001106   0.014339  -0.007054
    23  C    0.003053  -0.000181   0.001091  -0.075941  -0.182584   0.028734
    24  H    0.000677   0.000199  -0.000053  -0.009540  -0.010538  -0.003389
    25  O   -0.002998  -0.001028   0.002310  -0.029847  -0.007568   0.000021
    26  C   -0.318990  -0.002532  -0.003169   0.762522   0.058316  -0.149775
    27  H    0.000171  -0.000047   0.000102  -0.005272  -0.013470  -0.030293
    28  N    0.050756  -0.016809   0.014435  -0.222627  -0.031503   0.003337
    29  C    0.351026   0.009181  -0.016910  -1.126360  -0.173065   0.035968
    30  O   -0.089959  -0.008278   0.004789   0.349365   0.002534  -0.001680
    31  H    0.004491   0.000014  -0.001190  -0.005822   0.000092   0.000777
    32  H    0.000194   0.000038  -0.000046   0.000377  -0.013298   0.006950
    33  Cl  -0.052147   0.061226  -0.007909   0.115978   0.002660  -0.002596
    34  H    0.014828  -0.013546   0.000265  -0.058300   0.000190   0.000716
    35  H   -0.246226   0.003691  -0.012155  -0.000930   0.000138  -0.000056
    36  O    0.009253   0.003006  -0.003409  -0.025705  -0.000035   0.000009
    37  H    0.000850  -0.000656  -0.000583  -0.001209   0.000090   0.000081
    38  H   -0.002661   0.003166  -0.002996   0.047375   0.016652   0.005703
    39  H   -0.021740  -0.002445   0.001038  -0.052325  -0.003869  -0.023294
    40  H   -0.007110  -0.005317   0.002688  -0.046866   0.003352  -0.002409
              19         20         21         22         23         24
     1  C    0.003569  -0.011797  -0.060351  -0.000077  -0.002738   0.000353
     2  C   -0.000597   0.003644   0.009329  -0.000061   0.000531   0.000057
     3  C    0.000186  -0.000510   0.000279  -0.000031  -0.000267  -0.000023
     4  H    0.000076  -0.000247   0.000537  -0.000002  -0.000034  -0.000006
     5  H   -0.000005  -0.000001   0.000072   0.000001   0.000002   0.000002
     6  H   -0.000001   0.000027  -0.000138   0.000001  -0.000008  -0.000001
     7  C   -0.000047   0.000161   0.000059   0.000008   0.000215   0.000015
     8  H   -0.000029  -0.000086   0.000006   0.000015   0.000016  -0.000014
     9  H    0.000000   0.000014   0.000013  -0.000002   0.000009   0.000001
    10  H    0.000002   0.000010   0.000024  -0.000001  -0.000005   0.000000
    11  C   -0.002005   0.001429   0.003830   0.001559   0.003620   0.000123
    12  O    0.000364  -0.000959   0.016338  -0.000580   0.003004   0.000385
    13  N   -0.000505   0.005018   0.039671  -0.000731   0.003053   0.000677
    14  H    0.000328   0.001434   0.000198  -0.000248  -0.000181   0.000199
    15  H   -0.000223  -0.000578   0.000992   0.000210   0.001091  -0.000053
    16  Cu   0.012689   0.068626  -0.264807   0.001106  -0.075941  -0.009540
    17  H    0.011052  -0.089189   0.653682   0.014339  -0.182584  -0.010538
    18  H   -0.043751   0.371091   0.073369  -0.007054   0.028734  -0.003389
    19  H    0.518442   0.375580   0.082668   0.006759  -0.051145  -0.002103
    20  C    0.375580   6.172135  -1.242935  -0.039312  -0.101160   0.036335
    21  C    0.082668  -1.242935  11.455082   0.172063  -0.532744  -0.142955
    22  H    0.006759  -0.039312   0.172063   0.532615   0.315061  -0.048409
    23  C   -0.051145  -0.101160  -0.532744   0.315061   6.293685   0.443201
    24  H   -0.002103   0.036335  -0.142955  -0.048409   0.443201   0.546600
    25  O    0.000047   0.019795  -0.100660  -0.000026  -0.002614   0.001734
    26  C    0.000411   1.061325  -5.304174  -0.048083  -0.749640   0.071371
    27  H   -0.034934   0.439791  -0.129240   0.005976   0.023983   0.002825
    28  N   -0.018780  -0.114047   0.110440  -0.006631   0.175611   0.005384
    29  C   -0.047683  -0.204644   0.621032  -0.035522   0.769376  -0.021125
    30  O    0.000258   0.007285  -0.021262   0.001953  -0.027651  -0.001180
    31  H   -0.000733  -0.009392   0.018963   0.000413   0.016105  -0.007524
    32  H    0.001504   0.001540  -0.081450  -0.029599   0.412755  -0.021643
    33  Cl  -0.000017  -0.002072  -0.017544   0.000399  -0.003877  -0.000210
    34  H   -0.000324  -0.000872   0.003618   0.000069   0.000477  -0.000035
    35  H    0.000102  -0.000545  -0.000914   0.000009  -0.000283   0.000017
    36  O    0.000040  -0.000146  -0.000570  -0.000104   0.000107   0.000066
    37  H   -0.000043  -0.000376  -0.000209   0.000064   0.000294  -0.000010
    38  H    0.006645  -0.024571   0.205151  -0.001230  -0.099344  -0.002772
    39  H    0.003582   0.017067  -0.022965   0.000549  -0.029033   0.002998
    40  H   -0.003702  -0.031578   0.070644   0.003991   0.004698   0.000283
              25         26         27         28         29         30
     1  C    0.000187   0.263959  -0.001108  -0.070153  -0.342455   0.063606
     2  C   -0.000774  -0.112674   0.000221  -0.011449   0.101719  -0.020592
     3  C    0.000056   0.016574  -0.000054  -0.006213  -0.003912   0.000813
     4  H    0.000027  -0.000730  -0.000012  -0.001231   0.001275   0.000138
     5  H   -0.000001  -0.000298   0.000001  -0.000021  -0.000046  -0.000058
     6  H   -0.000003   0.000256   0.000000   0.000002  -0.000185   0.000076
     7  C   -0.000026  -0.012652   0.000026   0.007533   0.002212   0.000096
     8  H    0.000041   0.000221   0.000005   0.002798  -0.001037   0.000736
     9  H   -0.000006  -0.000351   0.000001  -0.000237   0.000243  -0.000138
    10  H   -0.000001  -0.000429   0.000000  -0.000070   0.000623  -0.000040
    11  C    0.003264   0.120814   0.000288   0.028342   0.023256   0.001822
    12  O    0.000131   0.012282  -0.000091  -0.011483   0.017210  -0.018568
    13  N   -0.002998  -0.318990   0.000171   0.050756   0.351026  -0.089959
    14  H   -0.001028  -0.002532  -0.000047  -0.016809   0.009181  -0.008278
    15  H    0.002310  -0.003169   0.000102   0.014435  -0.016910   0.004789
    16  Cu  -0.029847   0.762522  -0.005272  -0.222627  -1.126360   0.349365
    17  H   -0.007568   0.058316  -0.013470  -0.031503  -0.173065   0.002534
    18  H    0.000021  -0.149775  -0.030293   0.003337   0.035968  -0.001680
    19  H    0.000047   0.000411  -0.034934  -0.018780  -0.047683   0.000258
    20  C    0.019795   1.061325   0.439791  -0.114047  -0.204644   0.007285
    21  C   -0.100660  -5.304174  -0.129240   0.110440   0.621032  -0.021262
    22  H   -0.000026  -0.048083   0.005976  -0.006631  -0.035522   0.001953
    23  C   -0.002614  -0.749640   0.023983   0.175611   0.769376  -0.027651
    24  H    0.001734   0.071371   0.002825   0.005384  -0.021125  -0.001180
    25  O    7.761654   0.179925   0.000639  -0.014684   0.210577  -0.070024
    26  C    0.179925  18.610332   0.009444  -1.630558  -6.515647   0.096332
    27  H    0.000639   0.009444   0.538870   0.016384   0.014488  -0.000130
    28  N   -0.014684  -1.630558   0.016384   7.198004   0.980399  -0.064021
    29  C    0.210577  -6.515647   0.014488   0.980399  10.918794   0.180136
    30  O   -0.070024   0.096332  -0.000130  -0.064021   0.180136   7.835659
    31  H    0.232660  -0.181812  -0.000165   0.007931   0.164714  -0.010603
    32  H   -0.002747   0.025142  -0.004987  -0.008849   0.006651  -0.000331
    33  Cl  -0.001355   0.143734  -0.000080  -0.128836  -0.195021  -0.005065
    34  H   -0.000026   0.000658   0.000035   0.002639  -0.007813  -0.000853
    35  H    0.000224   0.017139  -0.000042  -0.002680  -0.018471   0.001773
    36  O    0.000005  -0.020537  -0.000010  -0.000490   0.021465  -0.001099
    37  H    0.000010   0.000718  -0.000017   0.000323   0.000541   0.000448
    38  H   -0.013172   0.380890  -0.007866  -0.067901  -0.155970  -0.002782
    39  H    0.001022   0.127011   0.000232   0.342439  -0.090452   0.002976
    40  H    0.000911  -0.071687  -0.001008   0.362402   0.005585   0.003991
              31         32         33         34         35         36
     1  C   -0.008461   0.000029  -0.025306  -0.124915   0.922870  -0.133681
     2  C    0.001698  -0.000026   0.017673   0.657646  -0.070183  -0.055063
     3  C    0.000151   0.000013  -0.046927  -0.158092  -0.034692   0.020517
     4  H    0.000054   0.000004  -0.003443  -0.030053  -0.005394  -0.006393
     5  H   -0.000002   0.000000   0.002123  -0.009392  -0.002129   0.002024
     6  H   -0.000004   0.000000  -0.000549   0.003242   0.010229  -0.004974
     7  C   -0.000160  -0.000006   0.082913  -0.144017  -0.113240  -0.003345
     8  H    0.000058  -0.000002  -0.008593  -0.000850  -0.010231  -0.000662
     9  H   -0.000012   0.000000   0.002385   0.011127   0.001294   0.001125
    10  H    0.000010   0.000000  -0.003030  -0.018226   0.000223   0.000481
    11  C    0.001697  -0.000182  -0.066370   0.066139  -0.224967   0.451497
    12  O    0.000401   0.000159  -0.021808  -0.016594  -0.023021  -0.123591
    13  N    0.004491   0.000194  -0.052147   0.014828  -0.246226   0.009253
    14  H    0.000014   0.000038   0.061226  -0.013546   0.003691   0.003006
    15  H   -0.001190  -0.000046  -0.007909   0.000265  -0.012155  -0.003409
    16  Cu  -0.005822   0.000377   0.115978  -0.058300  -0.000930  -0.025705
    17  H    0.000092  -0.013298   0.002660   0.000190   0.000138  -0.000035
    18  H    0.000777   0.006950  -0.002596   0.000716  -0.000056   0.000009
    19  H   -0.000733   0.001504  -0.000017  -0.000324   0.000102   0.000040
    20  C   -0.009392   0.001540  -0.002072  -0.000872  -0.000545  -0.000146
    21  C    0.018963  -0.081450  -0.017544   0.003618  -0.000914  -0.000570
    22  H    0.000413  -0.029599   0.000399   0.000069   0.000009  -0.000104
    23  C    0.016105   0.412755  -0.003877   0.000477  -0.000283   0.000107
    24  H   -0.007524  -0.021643  -0.000210  -0.000035   0.000017   0.000066
    25  O    0.232660  -0.002747  -0.001355  -0.000026   0.000224   0.000005
    26  C   -0.181812   0.025142   0.143734   0.000658   0.017139  -0.020537
    27  H   -0.000165  -0.004987  -0.000080   0.000035  -0.000042  -0.000010
    28  N    0.007931  -0.008849  -0.128836   0.002639  -0.002680  -0.000490
    29  C    0.164714   0.006651  -0.195021  -0.007813  -0.018471   0.021465
    30  O   -0.010603  -0.000331  -0.005065  -0.000853   0.001773  -0.001099
    31  H    0.406744   0.000793  -0.001424  -0.000105  -0.000332   0.000142
    32  H    0.000793   0.529240  -0.000104  -0.000001   0.000006   0.000000
    33  Cl  -0.001424  -0.000104  17.617539   0.067481  -0.002835  -0.001414
    34  H   -0.000105  -0.000001   0.067481   0.583709   0.017089   0.002802
    35  H   -0.000332   0.000006  -0.002835   0.017089   0.466115  -0.019154
    36  O    0.000142   0.000000  -0.001414   0.002802  -0.019154   7.725679
    37  H    0.000052  -0.000003  -0.000428   0.003933   0.003870   0.288048
    38  H    0.003425   0.002801   0.002915   0.000745   0.000610   0.000450
    39  H   -0.001490  -0.001577   0.031138  -0.005930   0.001198   0.000065
    40  H   -0.000004  -0.000829   0.036153   0.003459   0.001351  -0.000080
              37         38         39         40
     1  C   -0.117894  -0.012689   0.028899   0.010967
     2  C    0.026159  -0.001089  -0.008414  -0.006672
     3  C    0.005883   0.002863   0.001422  -0.000647
     4  H   -0.003229  -0.000333   0.000568   0.000295
     5  H    0.000433   0.000022  -0.000027   0.000203
     6  H   -0.001285  -0.000093   0.000005  -0.000143
     7  C   -0.005082  -0.001634  -0.000698   0.000628
     8  H    0.000564  -0.000250   0.000116   0.000670
     9  H   -0.000439   0.000041  -0.000199  -0.000177
    10  H   -0.000163   0.000003   0.000185  -0.000023
    11  C    0.086984  -0.002373  -0.013715   0.009419
    12  O   -0.003725   0.008694   0.001522  -0.008671
    13  N    0.000850  -0.002661  -0.021740  -0.007110
    14  H   -0.000656   0.003166  -0.002445  -0.005317
    15  H   -0.000583  -0.002996   0.001038   0.002688
    16  Cu  -0.001209   0.047375  -0.052325  -0.046866
    17  H    0.000090   0.016652  -0.003869   0.003352
    18  H    0.000081   0.005703  -0.023294  -0.002409
    19  H   -0.000043   0.006645   0.003582  -0.003702
    20  C   -0.000376  -0.024571   0.017067  -0.031578
    21  C   -0.000209   0.205151  -0.022965   0.070644
    22  H    0.000064  -0.001230   0.000549   0.003991
    23  C    0.000294  -0.099344  -0.029033   0.004698
    24  H   -0.000010  -0.002772   0.002998   0.000283
    25  O    0.000010  -0.013172   0.001022   0.000911
    26  C    0.000718   0.380890   0.127011  -0.071687
    27  H   -0.000017  -0.007866   0.000232  -0.001008
    28  N    0.000323  -0.067901   0.342439   0.362402
    29  C    0.000541  -0.155970  -0.090452   0.005585
    30  O    0.000448  -0.002782   0.002976   0.003991
    31  H    0.000052   0.003425  -0.001490  -0.000004
    32  H   -0.000003   0.002801  -0.001577  -0.000829
    33  Cl  -0.000428   0.002915   0.031138   0.036153
    34  H    0.003933   0.000745  -0.005930   0.003459
    35  H    0.003870   0.000610   0.001198   0.001351
    36  O    0.288048   0.000450   0.000065  -0.000080
    37  H    0.371034  -0.000965  -0.000308   0.000681
    38  H   -0.000965   0.420263  -0.002872  -0.013537
    39  H   -0.000308  -0.002872   0.412630  -0.017134
    40  H    0.000681  -0.013537  -0.017134   0.363218
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.100917   0.061342  -0.007564   0.002090   0.001999  -0.002413
     2  C    0.061342  -0.028041   0.002279  -0.002250  -0.001891   0.002342
     3  C   -0.007564   0.002279  -0.000020   0.001367   0.000991  -0.001006
     4  H    0.002090  -0.002250   0.001367   0.000679   0.000161  -0.000179
     5  H    0.001999  -0.001891   0.000991   0.000161  -0.000218   0.000055
     6  H   -0.002413   0.002342  -0.001006  -0.000179   0.000055  -0.000041
     7  C    0.002013  -0.011888   0.003498   0.001010   0.000162  -0.000302
     8  H   -0.000465   0.000733  -0.000240   0.000014   0.000028  -0.000046
     9  H   -0.000351  -0.000740   0.000137   0.000047   0.000036  -0.000024
    10  H    0.000865  -0.002158   0.000761   0.000152   0.000070  -0.000064
    11  C    0.024965  -0.010322  -0.000353  -0.002235  -0.000827   0.001189
    12  O    0.004974  -0.002442   0.000379   0.000278   0.000030  -0.000028
    13  N    0.022538  -0.025757   0.001680  -0.000206  -0.000068   0.000185
    14  H    0.003275  -0.001942   0.000397  -0.000055  -0.000080   0.000107
    15  H   -0.003326   0.001350   0.000033   0.000093   0.000040  -0.000072
    16  Cu  -0.017732   0.015665  -0.002145  -0.000637  -0.000012  -0.000091
    17  H    0.000042  -0.000007   0.000004   0.000002   0.000000   0.000000
    18  H   -0.000057  -0.000006  -0.000011  -0.000002   0.000000   0.000000
    19  H   -0.000079   0.000020  -0.000004  -0.000001   0.000000   0.000000
    20  C   -0.000042  -0.000051  -0.000004  -0.000007   0.000000   0.000001
    21  C    0.001055  -0.000547   0.000046  -0.000027  -0.000005   0.000007
    22  H    0.000057  -0.000009   0.000002   0.000001   0.000000   0.000000
    23  C   -0.000243   0.000096  -0.000009   0.000002   0.000001  -0.000001
    24  H   -0.000041   0.000005  -0.000001  -0.000001   0.000000   0.000000
    25  O    0.000007   0.000017   0.000002   0.000005   0.000000  -0.000001
    26  C   -0.011110   0.005891  -0.000915  -0.000106   0.000033  -0.000039
    27  H    0.000024  -0.000003   0.000001   0.000001   0.000000   0.000000
    28  N    0.002936  -0.001799   0.000203  -0.000226  -0.000039   0.000045
    29  C    0.004213  -0.003055   0.000201  -0.000068  -0.000030   0.000053
    30  O   -0.001294   0.000922   0.000055   0.000087   0.000011  -0.000022
    31  H    0.000283  -0.000100   0.000011   0.000002   0.000000   0.000000
    32  H   -0.000020   0.000003  -0.000001   0.000000   0.000000   0.000000
    33  Cl   0.002200  -0.001430   0.001140   0.000800   0.000262  -0.000193
    34  H   -0.000960   0.003543  -0.002128  -0.001332  -0.000719   0.000571
    35  H    0.001419   0.002593  -0.000723  -0.000162  -0.000062   0.000046
    36  O    0.001619  -0.000903   0.000357   0.000335   0.000025  -0.000073
    37  H    0.000981  -0.000519   0.000203   0.000039  -0.000011   0.000008
    38  H   -0.000001   0.000008   0.000008   0.000008   0.000002  -0.000002
    39  H    0.000340  -0.000007   0.000079   0.000003  -0.000002   0.000001
    40  H    0.001037  -0.000311   0.000161   0.000046  -0.000006   0.000001
               7          8          9         10         11         12
     1  C    0.002013  -0.000465  -0.000351   0.000865   0.024965   0.004974
     2  C   -0.011888   0.000733  -0.000740  -0.002158  -0.010322  -0.002442
     3  C    0.003498  -0.000240   0.000137   0.000761  -0.000353   0.000379
     4  H    0.001010   0.000014   0.000047   0.000152  -0.002235   0.000278
     5  H    0.000162   0.000028   0.000036   0.000070  -0.000827   0.000030
     6  H   -0.000302  -0.000046  -0.000024  -0.000064   0.001189  -0.000028
     7  C    0.008006  -0.000006   0.000679   0.000934  -0.004975   0.000587
     8  H   -0.000006  -0.000226   0.000031   0.000052   0.000056   0.000006
     9  H    0.000679   0.000031   0.000057   0.000056  -0.000134   0.000005
    10  H    0.000934   0.000052   0.000056   0.000300  -0.000447   0.000020
    11  C   -0.004975   0.000056  -0.000134  -0.000447  -0.002691  -0.000921
    12  O    0.000587   0.000006   0.000005   0.000020  -0.000921   0.011085
    13  N    0.004075   0.000514   0.000218   0.000121  -0.007566  -0.008122
    14  H   -0.001004   0.000308  -0.000070  -0.000099   0.000071  -0.000172
    15  H    0.000929  -0.000105   0.000071   0.000049  -0.000464   0.000669
    16  Cu  -0.001342  -0.000651   0.000140  -0.000162   0.006780  -0.002461
    17  H    0.000002   0.000000   0.000000   0.000000  -0.000031   0.000028
    18  H    0.000001   0.000001   0.000000   0.000000   0.000048  -0.000073
    19  H   -0.000002   0.000000   0.000000   0.000000   0.000051  -0.000043
    20  C   -0.000003   0.000001   0.000000   0.000000   0.000122  -0.000119
    21  C   -0.000037   0.000011  -0.000002  -0.000001   0.000075  -0.000358
    22  H    0.000001   0.000000   0.000000   0.000000  -0.000047   0.000033
    23  C    0.000002  -0.000002   0.000000   0.000000   0.000024   0.000004
    24  H   -0.000001   0.000000   0.000000   0.000000   0.000015  -0.000025
    25  O    0.000010  -0.000001   0.000000   0.000000  -0.000050   0.000099
    26  C   -0.000282  -0.000161   0.000001  -0.000008   0.003848  -0.003238
    27  H    0.000001   0.000000   0.000000   0.000000  -0.000018   0.000021
    28  N   -0.000443   0.000021  -0.000002  -0.000019  -0.000054  -0.002392
    29  C   -0.000172   0.000130  -0.000013  -0.000014  -0.000304   0.001074
    30  O    0.000344  -0.000020   0.000007   0.000012  -0.001042   0.002734
    31  H    0.000007   0.000002   0.000000   0.000000  -0.000122   0.000053
    32  H    0.000000   0.000000   0.000000   0.000000   0.000017  -0.000014
    33  Cl   0.003778  -0.000220   0.000065   0.000223  -0.004741   0.003239
    34  H   -0.004351   0.000151  -0.000147  -0.000693   0.003652  -0.000963
    35  H   -0.001397  -0.000017  -0.000062  -0.000020   0.000552   0.000049
    36  O    0.000315  -0.000001   0.000012   0.000010  -0.001652   0.000066
    37  H    0.000049  -0.000001   0.000006   0.000007  -0.000661   0.000082
    38  H   -0.000008  -0.000002   0.000000   0.000001   0.000020  -0.000207
    39  H   -0.000003   0.000004   0.000001   0.000002  -0.000234   0.000321
    40  H    0.000046   0.000009   0.000001   0.000006  -0.000852   0.000526
              13         14         15         16         17         18
     1  C    0.022538   0.003275  -0.003326  -0.017732   0.000042  -0.000057
     2  C   -0.025757  -0.001942   0.001350   0.015665  -0.000007  -0.000006
     3  C    0.001680   0.000397   0.000033  -0.002145   0.000004  -0.000011
     4  H   -0.000206  -0.000055   0.000093  -0.000637   0.000002  -0.000002
     5  H   -0.000068  -0.000080   0.000040  -0.000012   0.000000   0.000000
     6  H    0.000185   0.000107  -0.000072  -0.000091   0.000000   0.000000
     7  C    0.004075  -0.001004   0.000929  -0.001342   0.000002   0.000001
     8  H    0.000514   0.000308  -0.000105  -0.000651   0.000000   0.000001
     9  H    0.000218  -0.000070   0.000071   0.000140   0.000000   0.000000
    10  H    0.000121  -0.000099   0.000049  -0.000162   0.000000   0.000000
    11  C   -0.007566   0.000071  -0.000464   0.006780  -0.000031   0.000048
    12  O   -0.008122  -0.000172   0.000669  -0.002461   0.000028  -0.000073
    13  N    0.097930  -0.003809   0.003767   0.004775  -0.000070  -0.000050
    14  H   -0.003809  -0.003860   0.000532   0.002675  -0.000008  -0.000004
    15  H    0.003767   0.000532  -0.002044  -0.003364   0.000013  -0.000001
    16  Cu   0.004775   0.002675  -0.003364   0.811371   0.000138  -0.001128
    17  H   -0.000070  -0.000008   0.000013   0.000138  -0.000079  -0.000026
    18  H   -0.000050  -0.000004  -0.000001  -0.001128  -0.000026  -0.000739
    19  H    0.000013   0.000002  -0.000004  -0.000265   0.000028  -0.000108
    20  C   -0.000126  -0.000018   0.000003  -0.002421  -0.000236  -0.000512
    21  C   -0.000382  -0.000154   0.000058  -0.004466  -0.002247   0.000850
    22  H   -0.000002  -0.000001   0.000003   0.000096  -0.000054   0.000072
    23  C    0.000176   0.000030  -0.000029   0.001871   0.000702   0.000160
    24  H    0.000016  -0.000001  -0.000006   0.000128   0.000004   0.000030
    25  O   -0.000139   0.000003   0.000064   0.000799   0.000144  -0.000033
    26  C    0.010249   0.001851  -0.002152   0.013957   0.003025  -0.001583
    27  H   -0.000007  -0.000001   0.000003   0.000363   0.000066   0.000291
    28  N    0.006544  -0.000189  -0.000326  -0.023759  -0.000710   0.002037
    29  C   -0.003054  -0.001056   0.000970  -0.008734  -0.001299   0.000845
    30  O   -0.005591   0.000046   0.000389  -0.014920   0.000187  -0.000063
    31  H   -0.000218  -0.000032   0.000085  -0.000337  -0.000012   0.000006
    32  H    0.000007   0.000001  -0.000004  -0.000234  -0.000075  -0.000184
    33  Cl  -0.017681  -0.000473   0.001136  -0.017780   0.000269  -0.000298
    34  H    0.002405  -0.000158  -0.000425   0.002754  -0.000023   0.000035
    35  H   -0.001349   0.000094  -0.000642  -0.001083  -0.000001   0.000001
    36  O   -0.000282  -0.000025   0.000168  -0.000256   0.000002  -0.000002
    37  H   -0.000021  -0.000009   0.000016  -0.000070   0.000000   0.000002
    38  H   -0.000345  -0.000003   0.000007  -0.000293   0.000094  -0.000186
    39  H    0.000261  -0.000009  -0.000011   0.001594   0.000013   0.000572
    40  H   -0.000322  -0.000081   0.000041   0.001003   0.000002   0.000158
              19         20         21         22         23         24
     1  C   -0.000079  -0.000042   0.001055   0.000057  -0.000243  -0.000041
     2  C    0.000020  -0.000051  -0.000547  -0.000009   0.000096   0.000005
     3  C   -0.000004  -0.000004   0.000046   0.000002  -0.000009  -0.000001
     4  H   -0.000001  -0.000007  -0.000027   0.000001   0.000002  -0.000001
     5  H    0.000000   0.000000  -0.000005   0.000000   0.000001   0.000000
     6  H    0.000000   0.000001   0.000007   0.000000  -0.000001   0.000000
     7  C   -0.000002  -0.000003  -0.000037   0.000001   0.000002  -0.000001
     8  H    0.000000   0.000001   0.000011   0.000000  -0.000002   0.000000
     9  H    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    11  C    0.000051   0.000122   0.000075  -0.000047   0.000024   0.000015
    12  O   -0.000043  -0.000119  -0.000358   0.000033   0.000004  -0.000025
    13  N    0.000013  -0.000126  -0.000382  -0.000002   0.000176   0.000016
    14  H    0.000002  -0.000018  -0.000154  -0.000001   0.000030  -0.000001
    15  H   -0.000004   0.000003   0.000058   0.000003  -0.000029  -0.000006
    16  Cu  -0.000265  -0.002421  -0.004466   0.000096   0.001871   0.000128
    17  H    0.000028  -0.000236  -0.002247  -0.000054   0.000702   0.000004
    18  H   -0.000108  -0.000512   0.000850   0.000072   0.000160   0.000030
    19  H   -0.000155  -0.000280   0.001370   0.000062  -0.000221  -0.000060
    20  C   -0.000280  -0.001794   0.005699   0.000311   0.000344   0.000009
    21  C    0.001370   0.005699  -0.004771  -0.001437   0.000941   0.001222
    22  H    0.000062   0.000311  -0.001437  -0.000119   0.000386   0.000098
    23  C   -0.000221   0.000344   0.000941   0.000386  -0.002453  -0.000317
    24  H   -0.000060   0.000009   0.001222   0.000098  -0.000317  -0.000424
    25  O   -0.000010  -0.000146  -0.000884   0.000042  -0.000236  -0.000037
    26  C   -0.001128  -0.001535   0.030161   0.001227  -0.006970  -0.001007
    27  H    0.000042   0.000044  -0.001717  -0.000021   0.000249  -0.000016
    28  N    0.000424   0.001444  -0.009033  -0.000344   0.001970  -0.000019
    29  C    0.000327   0.000464  -0.011010  -0.000421   0.003857   0.000530
    30  O   -0.000056  -0.000270  -0.000737   0.000059  -0.000130  -0.000073
    31  H    0.000009  -0.000026  -0.000606  -0.000023   0.000203   0.000049
    32  H   -0.000035  -0.000167   0.001579   0.000067  -0.000520   0.000124
    33  Cl   0.000002  -0.000578  -0.000693   0.000012   0.000029  -0.000011
    34  H    0.000006   0.000061   0.000008  -0.000005   0.000002   0.000003
    35  H   -0.000001  -0.000001   0.000013   0.000000   0.000003  -0.000002
    36  O   -0.000004  -0.000004  -0.000030   0.000004   0.000000  -0.000004
    37  H    0.000000   0.000006  -0.000044  -0.000003   0.000013  -0.000003
    38  H   -0.000083  -0.000657   0.000377   0.000089   0.000215  -0.000088
    39  H    0.000038   0.000482  -0.000714  -0.000042   0.000074  -0.000051
    40  H    0.000041   0.000141  -0.002540  -0.000060   0.000235  -0.000035
              25         26         27         28         29         30
     1  C    0.000007  -0.011110   0.000024   0.002936   0.004213  -0.001294
     2  C    0.000017   0.005891  -0.000003  -0.001799  -0.003055   0.000922
     3  C    0.000002  -0.000915   0.000001   0.000203   0.000201   0.000055
     4  H    0.000005  -0.000106   0.000001  -0.000226  -0.000068   0.000087
     5  H    0.000000   0.000033   0.000000  -0.000039  -0.000030   0.000011
     6  H   -0.000001  -0.000039   0.000000   0.000045   0.000053  -0.000022
     7  C    0.000010  -0.000282   0.000001  -0.000443  -0.000172   0.000344
     8  H   -0.000001  -0.000161   0.000000   0.000021   0.000130  -0.000020
     9  H    0.000000   0.000001   0.000000  -0.000002  -0.000013   0.000007
    10  H    0.000000  -0.000008   0.000000  -0.000019  -0.000014   0.000012
    11  C   -0.000050   0.003848  -0.000018  -0.000054  -0.000304  -0.001042
    12  O    0.000099  -0.003238   0.000021  -0.002392   0.001074   0.002734
    13  N   -0.000139   0.010249  -0.000007   0.006544  -0.003054  -0.005591
    14  H    0.000003   0.001851  -0.000001  -0.000189  -0.001056   0.000046
    15  H    0.000064  -0.002152   0.000003  -0.000326   0.000970   0.000389
    16  Cu   0.000799   0.013957   0.000363  -0.023759  -0.008734  -0.014920
    17  H    0.000144   0.003025   0.000066  -0.000710  -0.001299   0.000187
    18  H   -0.000033  -0.001583   0.000291   0.002037   0.000845  -0.000063
    19  H   -0.000010  -0.001128   0.000042   0.000424   0.000327  -0.000056
    20  C   -0.000146  -0.001535   0.000044   0.001444   0.000464  -0.000270
    21  C   -0.000884   0.030161  -0.001717  -0.009033  -0.011010  -0.000737
    22  H    0.000042   0.001227  -0.000021  -0.000344  -0.000421   0.000059
    23  C   -0.000236  -0.006970   0.000249   0.001970   0.003857  -0.000130
    24  H   -0.000037  -0.001007  -0.000016  -0.000019   0.000530  -0.000073
    25  O    0.002052  -0.002950   0.000020  -0.000143   0.001083  -0.000030
    26  C   -0.002950  -0.059167   0.001147   0.030443   0.005407  -0.013519
    27  H    0.000020   0.001147   0.000230  -0.000348  -0.000148   0.000044
    28  N   -0.000143   0.030443  -0.000348   0.112431  -0.003379  -0.009646
    29  C    0.001083   0.005407  -0.000148  -0.003379   0.013338   0.006815
    30  O   -0.000030  -0.013519   0.000044  -0.009646   0.006815   0.052086
    31  H    0.000506   0.000807  -0.000002  -0.000322  -0.000643   0.000288
    32  H   -0.000043  -0.001162  -0.000006   0.000309   0.000358  -0.000044
    33  Cl   0.000156  -0.005142   0.000045  -0.022664  -0.004146   0.004527
    34  H   -0.000029   0.001272  -0.000006   0.001094   0.000224  -0.000630
    35  H    0.000002   0.000175   0.000000  -0.000060  -0.000080  -0.000119
    36  O    0.000007  -0.000482   0.000001  -0.000028   0.000166   0.000124
    37  H    0.000009   0.000015   0.000000  -0.000155   0.000003   0.000045
    38  H    0.000019   0.000654   0.000067   0.000368  -0.000722  -0.000044
    39  H    0.000117   0.002986  -0.000132  -0.005600  -0.000972   0.000381
    40  H    0.000123   0.004025   0.000007  -0.005333  -0.001628   0.000607
              31         32         33         34         35         36
     1  C    0.000283  -0.000020   0.002200  -0.000960   0.001419   0.001619
     2  C   -0.000100   0.000003  -0.001430   0.003543   0.002593  -0.000903
     3  C    0.000011  -0.000001   0.001140  -0.002128  -0.000723   0.000357
     4  H    0.000002   0.000000   0.000800  -0.001332  -0.000162   0.000335
     5  H    0.000000   0.000000   0.000262  -0.000719  -0.000062   0.000025
     6  H    0.000000   0.000000  -0.000193   0.000571   0.000046  -0.000073
     7  C    0.000007   0.000000   0.003778  -0.004351  -0.001397   0.000315
     8  H    0.000002   0.000000  -0.000220   0.000151  -0.000017  -0.000001
     9  H    0.000000   0.000000   0.000065  -0.000147  -0.000062   0.000012
    10  H    0.000000   0.000000   0.000223  -0.000693  -0.000020   0.000010
    11  C   -0.000122   0.000017  -0.004741   0.003652   0.000552  -0.001652
    12  O    0.000053  -0.000014   0.003239  -0.000963   0.000049   0.000066
    13  N   -0.000218   0.000007  -0.017681   0.002405  -0.001349  -0.000282
    14  H   -0.000032   0.000001  -0.000473  -0.000158   0.000094  -0.000025
    15  H    0.000085  -0.000004   0.001136  -0.000425  -0.000642   0.000168
    16  Cu  -0.000337  -0.000234  -0.017780   0.002754  -0.001083  -0.000256
    17  H   -0.000012  -0.000075   0.000269  -0.000023  -0.000001   0.000002
    18  H    0.000006  -0.000184  -0.000298   0.000035   0.000001  -0.000002
    19  H    0.000009  -0.000035   0.000002   0.000006  -0.000001  -0.000004
    20  C   -0.000026  -0.000167  -0.000578   0.000061  -0.000001  -0.000004
    21  C   -0.000606   0.001579  -0.000693   0.000008   0.000013  -0.000030
    22  H   -0.000023   0.000067   0.000012  -0.000005   0.000000   0.000004
    23  C    0.000203  -0.000520   0.000029   0.000002   0.000003   0.000000
    24  H    0.000049   0.000124  -0.000011   0.000003  -0.000002  -0.000004
    25  O    0.000506  -0.000043   0.000156  -0.000029   0.000002   0.000007
    26  C    0.000807  -0.001162  -0.005142   0.001272   0.000175  -0.000482
    27  H   -0.000002  -0.000006   0.000045  -0.000006   0.000000   0.000001
    28  N   -0.000322   0.000309  -0.022664   0.001094  -0.000060  -0.000028
    29  C   -0.000643   0.000358  -0.004146   0.000224  -0.000080   0.000166
    30  O    0.000288  -0.000044   0.004527  -0.000630  -0.000119   0.000124
    31  H   -0.000203   0.000001   0.000050  -0.000015  -0.000001   0.000012
    32  H    0.000001   0.000267  -0.000027   0.000004   0.000000  -0.000001
    33  Cl   0.000050  -0.000027   0.129944  -0.005164   0.000106   0.000175
    34  H   -0.000015   0.000004  -0.005164   0.003997   0.000256  -0.000400
    35  H   -0.000001   0.000000   0.000106   0.000256   0.002959  -0.000173
    36  O    0.000012  -0.000001   0.000175  -0.000400  -0.000173   0.000521
    37  H    0.000002   0.000000   0.000120  -0.000154  -0.000072   0.000126
    38  H    0.000033  -0.000090   0.000291  -0.000016  -0.000003  -0.000024
    39  H   -0.000004   0.000115   0.001214  -0.000145  -0.000014   0.000009
    40  H   -0.000007   0.000028   0.002547  -0.000437  -0.000011   0.000052
              37         38         39         40
     1  C    0.000981  -0.000001   0.000340   0.001037
     2  C   -0.000519   0.000008  -0.000007  -0.000311
     3  C    0.000203   0.000008   0.000079   0.000161
     4  H    0.000039   0.000008   0.000003   0.000046
     5  H   -0.000011   0.000002  -0.000002  -0.000006
     6  H    0.000008  -0.000002   0.000001   0.000001
     7  C    0.000049  -0.000008  -0.000003   0.000046
     8  H   -0.000001  -0.000002   0.000004   0.000009
     9  H    0.000006   0.000000   0.000001   0.000001
    10  H    0.000007   0.000001   0.000002   0.000006
    11  C   -0.000661   0.000020  -0.000234  -0.000852
    12  O    0.000082  -0.000207   0.000321   0.000526
    13  N   -0.000021  -0.000345   0.000261  -0.000322
    14  H   -0.000009  -0.000003  -0.000009  -0.000081
    15  H    0.000016   0.000007  -0.000011   0.000041
    16  Cu  -0.000070  -0.000293   0.001594   0.001003
    17  H    0.000000   0.000094   0.000013   0.000002
    18  H    0.000002  -0.000186   0.000572   0.000158
    19  H    0.000000  -0.000083   0.000038   0.000041
    20  C    0.000006  -0.000657   0.000482   0.000141
    21  C   -0.000044   0.000377  -0.000714  -0.002540
    22  H   -0.000003   0.000089  -0.000042  -0.000060
    23  C    0.000013   0.000215   0.000074   0.000235
    24  H   -0.000003  -0.000088  -0.000051  -0.000035
    25  O    0.000009   0.000019   0.000117   0.000123
    26  C    0.000015   0.000654   0.002986   0.004025
    27  H    0.000000   0.000067  -0.000132   0.000007
    28  N   -0.000155   0.000368  -0.005600  -0.005333
    29  C    0.000003  -0.000722  -0.000972  -0.001628
    30  O    0.000045  -0.000044   0.000381   0.000607
    31  H    0.000002   0.000033  -0.000004  -0.000007
    32  H    0.000000  -0.000090   0.000115   0.000028
    33  Cl   0.000120   0.000291   0.001214   0.002547
    34  H   -0.000154  -0.000016  -0.000145  -0.000437
    35  H   -0.000072  -0.000003  -0.000014  -0.000011
    36  O    0.000126  -0.000024   0.000009   0.000052
    37  H   -0.000114   0.000011  -0.000009  -0.000021
    38  H    0.000011  -0.000302   0.000128   0.000269
    39  H   -0.000009   0.000128  -0.003857  -0.000036
    40  H   -0.000021   0.000269  -0.000036  -0.002798
 Mulliken charges and spin densities:
               1          2
     1  C   -0.545109  -0.006340
     2  C    0.401638   0.000631
     3  C   -0.774843  -0.001128
     4  H    0.188417  -0.000274
     5  H    0.170436  -0.000064
     6  H    0.180771   0.000013
     7  C   -0.560414   0.000231
     8  H    0.130619  -0.000093
     9  H    0.168846   0.000025
    10  H    0.171715  -0.000046
    11  C   -0.053376   0.000742
    12  O   -0.240353   0.004783
    13  N    0.310559   0.080308
    14  H    0.199149  -0.003919
    15  H    0.340938  -0.002486
    16  Cu  -0.253756   0.759766
    17  H    0.243552  -0.000113
    18  H    0.145375   0.000045
    19  H    0.182322  -0.000103
    20  C   -0.707290   0.000134
    21  C    0.384864   0.001031
    22  H    0.160540   0.000034
    23  C   -0.636381   0.000458
    24  H    0.158902   0.000010
    25  O   -0.167677   0.000554
    26  C   -0.835639   0.004518
    27  H    0.175344   0.000242
    28  N    0.120115   0.073238
    29  C    0.519850  -0.000892
    30  O   -0.210469   0.021518
    31  H    0.367854  -0.000263
    32  H    0.177488   0.000250
    33  Cl  -0.585358   0.071089
    34  H    0.149076   0.001137
    35  H    0.340534   0.002216
    36  O   -0.126320  -0.000238
    37  H    0.345563  -0.000126
    38  H    0.308687  -0.000411
    39  H    0.321823  -0.003108
    40  H    0.332008  -0.003370
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.204575  -0.004123
     2  C    0.550714   0.001768
     3  C   -0.235218  -0.001452
     7  C   -0.089234   0.000117
    11  C   -0.053376   0.000742
    12  O   -0.240353   0.004783
    13  N    0.850646   0.073903
    16  Cu  -0.253756   0.759766
    20  C   -0.204249   0.000318
    21  C    0.628415   0.000918
    23  C   -0.139451   0.000752
    25  O    0.200176   0.000290
    26  C   -0.526953   0.004107
    28  N    0.773946   0.066760
    29  C    0.519850  -0.000892
    30  O   -0.210469   0.021518
    33  Cl  -0.585358   0.071089
    36  O    0.219244  -0.000364
 APT charges:
               1
     1  C    0.214737
     2  C    0.176512
     3  C    0.058790
     4  H   -0.017976
     5  H   -0.010709
     6  H   -0.011868
     7  C    0.053517
     8  H   -0.029958
     9  H   -0.016361
    10  H   -0.015102
    11  C    1.603411
    12  O   -1.207137
    13  N   -0.690731
    14  H    0.272929
    15  H    0.238415
    16  Cu   1.851056
    17  H   -0.059366
    18  H   -0.021909
    19  H   -0.014530
    20  C    0.038691
    21  C    0.169536
    22  H   -0.019548
    23  C    0.039075
    24  H    0.020871
    25  O   -0.977077
    26  C    0.244866
    27  H   -0.010523
    28  N   -0.691451
    29  C    1.627217
    30  O   -1.256179
    31  H    0.431555
    32  H   -0.020608
    33  Cl  -0.932204
    34  H   -0.030099
    35  H   -0.002760
    36  O   -0.963960
    37  H    0.421570
    38  H    0.030701
    39  H    0.249058
    40  H    0.257549
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.211977
     2  C    0.146413
     3  C    0.018238
     7  C   -0.007904
    11  C    1.603411
    12  O   -1.207137
    13  N   -0.179387
    16  Cu   1.851056
    20  C   -0.008271
    21  C    0.110169
    23  C    0.019789
    25  O   -0.545522
    26  C    0.275567
    28  N   -0.184844
    29  C    1.627217
    30  O   -1.256179
    33  Cl  -0.932204
    36  O   -0.542390
 Electronic spatial extent (au):  <R**2>=           6836.1967
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.2864    Y=              8.7010    Z=             -2.6219  Tot=              9.6634
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -76.5023   YY=           -126.0310   ZZ=           -103.8423
   XY=             -9.8561   XZ=              2.7263   YZ=             -0.8066
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             25.6229   YY=            -23.9058   ZZ=             -1.7171
   XY=             -9.8561   XZ=              2.7263   YZ=             -0.8066
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             11.9203  YYY=             95.5173  ZZZ=            -40.6848  XYY=             28.4243
  XXY=             -2.2618  XXZ=            -16.1559  XZZ=              6.6784  YZZ=             28.9099
  YYZ=             -5.4212  XYZ=            -18.8961
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5953.6274 YYYY=          -1644.1766 ZZZZ=           -701.5648 XXXY=            -34.6317
 XXXZ=              8.9294 YYYX=            -70.3670 YYYZ=             37.4599 ZZZX=            -60.7922
 ZZZY=            -20.6319 XXYY=          -1332.7163 XXZZ=          -1131.9096 YYZZ=           -312.4532
 XXYZ=            -41.1359 YYXZ=            -51.2979 ZZXY=             20.4476
 N-N= 2.166602104338D+03 E-N=-1.120740847138D+04  KE= 2.900718706444D+03
  Exact polarizability: 239.691   6.807 217.326   7.433  -2.867 195.563
 Approx polarizability: 199.369   2.887 191.656   5.230  -1.923 178.953
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00212      -2.38074      -0.84951      -0.79413
     2  C(13)             -0.00006      -0.07202      -0.02570      -0.02402
     3  C(13)             -0.00002      -0.02428      -0.00866      -0.00810
     4  H(1)               0.00000       0.00329       0.00117       0.00110
     5  H(1)               0.00000       0.00160       0.00057       0.00053
     6  H(1)               0.00000       0.00560       0.00200       0.00187
     7  C(13)             -0.00003      -0.03143      -0.01122      -0.01048
     8  H(1)               0.00001       0.06700       0.02391       0.02235
     9  H(1)               0.00000      -0.02061      -0.00735      -0.00687
    10  H(1)               0.00002       0.07774       0.02774       0.02593
    11  C(13)             -0.00013      -0.14439      -0.05152      -0.04816
    12  O(17)              0.00924      -5.60137      -1.99871      -1.86841
    13  N(14)              0.06991      22.58744       8.05976       7.53436
    14  H(1)              -0.00152      -6.77882      -2.41885      -2.26117
    15  H(1)              -0.00098      -4.40039      -1.57017      -1.46781
    16  Cu(63)            -0.24421    -289.65756    -103.35702     -96.61936
    17  H(1)              -0.00001      -0.02859      -0.01020      -0.00954
    18  H(1)               0.00005       0.20854       0.07441       0.06956
    19  H(1)              -0.00001      -0.03156      -0.01126      -0.01053
    20  C(13)              0.00073       0.82313       0.29371       0.27456
    21  C(13)              0.00158       1.77634       0.63384       0.59252
    22  H(1)               0.00000      -0.01218      -0.00434      -0.00406
    23  C(13)              0.00041       0.45655       0.16291       0.15229
    24  H(1)               0.00000      -0.00543      -0.00194      -0.00181
    25  O(17)             -0.00025       0.14868       0.05305       0.04960
    26  C(13)             -0.00225      -2.52537      -0.90111      -0.84237
    27  H(1)               0.00005       0.22820       0.08143       0.07612
    28  N(14)              0.07223      23.33781       8.32751       7.78465
    29  C(13)             -0.00196      -2.20112      -0.78541      -0.73421
    30  O(17)              0.04345     -26.33868      -9.39830      -8.78564
    31  H(1)               0.00001       0.02572       0.00918       0.00858
    32  H(1)               0.00012       0.54713       0.19523       0.18250
    33  Cl(35)             0.05010      21.96885       7.83903       7.32802
    34  H(1)              -0.00002      -0.10209      -0.03643      -0.03405
    35  H(1)               0.00113       5.05054       1.80216       1.68468
    36  O(17)             -0.00032       0.19128       0.06825       0.06380
    37  H(1)               0.00001       0.02750       0.00981       0.00917
    38  H(1)              -0.00002      -0.07456      -0.02660      -0.02487
    39  H(1)              -0.00154      -6.90395      -2.46350      -2.30291
    40  H(1)              -0.00143      -6.38701      -2.27904      -2.13048
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.005558      0.000189     -0.005747
     2   Atom        0.004783     -0.002670     -0.002113
     3   Atom        0.001525     -0.000945     -0.000580
     4   Atom        0.000847     -0.000844     -0.000002
     5   Atom        0.001147     -0.000773     -0.000374
     6   Atom        0.001070     -0.000451     -0.000618
     7   Atom        0.003085     -0.001500     -0.001584
     8   Atom        0.003195     -0.001586     -0.001609
     9   Atom        0.001959     -0.000931     -0.001028
    10   Atom        0.001873     -0.000888     -0.000986
    11   Atom       -0.000461      0.002250     -0.001789
    12   Atom       -0.014854      0.012118      0.002736
    13   Atom        0.071534     -0.050244     -0.021290
    14   Atom        0.009730     -0.004636     -0.005094
    15   Atom       -0.001438     -0.004972      0.006410
    16   Atom        2.202660     -0.393844     -1.808816
    17   Atom        0.003200     -0.001724     -0.001476
    18   Atom        0.002170     -0.000925     -0.001245
    19   Atom        0.001233     -0.001349      0.000116
    20   Atom        0.002511     -0.001587     -0.000924
    21   Atom        0.006546     -0.003329     -0.003218
    22   Atom        0.000920     -0.000382     -0.000539
    23   Atom        0.001777     -0.000663     -0.001114
    24   Atom        0.001142     -0.000245     -0.000896
    25   Atom        0.005727     -0.000824     -0.004903
    26   Atom        0.007864     -0.002415     -0.005450
    27   Atom        0.001291     -0.000738     -0.000553
    28   Atom        0.128332     -0.079526     -0.048806
    29   Atom        0.006066     -0.005245     -0.000822
    30   Atom       -0.004683      0.004220      0.000463
    31   Atom        0.000268      0.000268     -0.000536
    32   Atom        0.001084     -0.000475     -0.000609
    33   Atom       -0.174421      0.388829     -0.214407
    34   Atom        0.005889     -0.003687     -0.002202
    35   Atom        0.002012      0.000246     -0.002258
    36   Atom       -0.000291      0.001860     -0.001568
    37   Atom       -0.001072      0.001673     -0.000601
    38   Atom        0.002213      0.000121     -0.002335
    39   Atom        0.009778      0.001117     -0.010896
    40   Atom        0.000527     -0.012147      0.011619
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.008052     -0.001264      0.001823
     2   Atom       -0.001113     -0.002084      0.000241
     3   Atom       -0.000857     -0.001282      0.000320
     4   Atom       -0.000973     -0.001639      0.000729
     5   Atom       -0.000290     -0.000941      0.000122
     6   Atom       -0.000928     -0.000706      0.000315
     7   Atom       -0.000037      0.000035     -0.000093
     8   Atom        0.000817      0.001269      0.000087
     9   Atom       -0.000457      0.000317     -0.000074
    10   Atom        0.000303     -0.000173     -0.000060
    11   Atom       -0.006685     -0.000082      0.005985
    12   Atom       -0.018158     -0.016370      0.030621
    13   Atom       -0.069930      0.098864     -0.045299
    14   Atom        0.005518      0.014486      0.003375
    15   Atom       -0.004611      0.006954     -0.013815
    16   Atom       -0.089337      2.327883     -1.794128
    17   Atom        0.000013     -0.000541      0.000081
    18   Atom       -0.001533      0.001652     -0.000718
    19   Atom        0.000012      0.001894      0.000000
    20   Atom       -0.000287      0.001869     -0.000101
    21   Atom        0.000744      0.000111     -0.000118
    22   Atom        0.000919      0.000742      0.000422
    23   Atom        0.001387      0.000760      0.000331
    24   Atom        0.001105      0.000072     -0.000077
    25   Atom        0.010669      0.002818     -0.000661
    26   Atom        0.007601      0.001047     -0.001976
    27   Atom       -0.000273      0.000723     -0.000114
    28   Atom       -0.039027      0.089380     -0.015761
    29   Atom        0.009236      0.000936     -0.004718
    30   Atom        0.068211     -0.074559     -0.069365
    31   Atom        0.002214     -0.001557     -0.002025
    32   Atom        0.000392      0.000259      0.000067
    33   Atom        0.189906     -0.031942     -0.101411
    34   Atom        0.000627     -0.004098     -0.000503
    35   Atom       -0.003960      0.000633     -0.000395
    36   Atom       -0.003387      0.000118      0.001761
    37   Atom       -0.001250     -0.000653      0.001824
    38   Atom        0.004660      0.003880      0.002808
    39   Atom       -0.014546      0.002385      0.002905
    40   Atom       -0.003095      0.011080     -0.006610
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0066    -0.881    -0.314    -0.294 -0.2829 -0.5493  0.7863
     1 C(13)  Bbb    -0.0050    -0.677    -0.242    -0.226  0.5255  0.5970  0.6061
              Bcc     0.0116     1.558     0.556     0.520  0.8024 -0.5847 -0.1198
 
              Baa    -0.0029    -0.383    -0.137    -0.128  0.2244  0.9156  0.3335
     2 C(13)  Bbb    -0.0027    -0.358    -0.128    -0.119  0.1967 -0.3778  0.9048
              Bcc     0.0055     0.741     0.264     0.247  0.9544 -0.1375 -0.2649
 
              Baa    -0.0013    -0.170    -0.061    -0.057  0.4640  0.7015  0.5409
     3 C(13)  Bbb    -0.0011    -0.150    -0.053    -0.050  0.1426 -0.6618  0.7360
              Bcc     0.0024     0.320     0.114     0.107  0.8743 -0.2643 -0.4071
 
              Baa    -0.0013    -0.690    -0.246    -0.230  0.5866  0.7415  0.3257
     4 H(1)   Bbb    -0.0013    -0.671    -0.239    -0.224  0.3165 -0.5800  0.7506
              Bcc     0.0026     1.361     0.486     0.454  0.7455 -0.3371 -0.5750
 
              Baa    -0.0008    -0.445    -0.159    -0.149  0.4165  0.5835  0.6972
     5 H(1)   Bbb    -0.0008    -0.428    -0.153    -0.143 -0.1586  0.8017 -0.5762
              Bcc     0.0016     0.874     0.312     0.291  0.8952 -0.1294 -0.4265
 
              Baa    -0.0009    -0.480    -0.171    -0.160  0.5079  0.7300  0.4572
     6 H(1)   Bbb    -0.0009    -0.459    -0.164    -0.153  0.0405 -0.5504  0.8339
              Bcc     0.0018     0.939     0.335     0.313  0.8604 -0.4051 -0.3091
 
              Baa    -0.0016    -0.221    -0.079    -0.074 -0.0019  0.5425  0.8401
     7 C(13)  Bbb    -0.0014    -0.193    -0.069    -0.064  0.0111  0.8400 -0.5424
              Bcc     0.0031     0.414     0.148     0.138  0.9999 -0.0083  0.0076
 
              Baa    -0.0020    -1.052    -0.375    -0.351 -0.2773  0.3901  0.8780
     8 H(1)   Bbb    -0.0017    -0.888    -0.317    -0.296 -0.0437  0.9078 -0.4171
              Bcc     0.0036     1.940     0.692     0.647  0.9598  0.1541  0.2347
 
              Baa    -0.0011    -0.571    -0.204    -0.191 -0.0455  0.3476  0.9365
     9 H(1)   Bbb    -0.0010    -0.530    -0.189    -0.177  0.1793  0.9251 -0.3347
              Bcc     0.0021     1.101     0.393     0.367  0.9827 -0.1526  0.1044
 
              Baa    -0.0010    -0.541    -0.193    -0.181  0.0125  0.4023  0.9154
    10 H(1)   Bbb    -0.0009    -0.482    -0.172    -0.161 -0.1239  0.9091 -0.3978
              Bcc     0.0019     1.023     0.365     0.341  0.9922  0.1084 -0.0612
 
              Baa    -0.0085    -1.142    -0.407    -0.381  0.5249  0.6389 -0.5624
    11 C(13)  Bbb    -0.0013    -0.169    -0.060    -0.056  0.6863  0.0732  0.7236
              Bcc     0.0098     1.311     0.468     0.437 -0.5035  0.7658  0.4000
 
              Baa    -0.0246     1.784     0.636     0.595  0.8327 -0.0482  0.5517
    12 O(17)  Bbb    -0.0233     1.684     0.601     0.562  0.4184  0.7075 -0.5696
              Bcc     0.0479    -3.468    -1.237    -1.157 -0.3628  0.7051  0.6093
 
              Baa    -0.0843    -3.252    -1.161    -1.085 -0.4118  0.2991  0.8608
    13 N(14)  Bbb    -0.0821    -3.165    -1.129    -1.056  0.4590  0.8841 -0.0877
              Bcc     0.1664     6.417     2.290     2.140  0.7873 -0.3590  0.5014
 
              Baa    -0.0140    -7.445    -2.657    -2.483 -0.5218  0.0000  0.8531
    14 H(1)   Bbb    -0.0063    -3.370    -1.202    -1.124 -0.2144  0.9679 -0.1312
              Bcc     0.0203    10.815     3.859     3.607  0.8257  0.2514  0.5050
 
              Baa    -0.0142    -7.589    -2.708    -2.531 -0.0036  0.8304  0.5572
    15 H(1)   Bbb    -0.0048    -2.579    -0.920    -0.860  0.9262  0.2129 -0.3112
              Bcc     0.0191    10.168     3.628     3.392  0.3770 -0.5150  0.7698
 
              Baa    -3.6742  -520.204  -185.622  -173.521 -0.3235  0.4472  0.8339
    16 Cu(63) Bbb     0.2061    29.177    10.411     9.733  0.3985  0.8637 -0.3086
              Bcc     3.4681   491.026   175.210   163.789  0.8582 -0.2324  0.4576
 
              Baa    -0.0018    -0.936    -0.334    -0.312 -0.0409  0.9353 -0.3516
    17 H(1)   Bbb    -0.0015    -0.804    -0.287    -0.268  0.1057  0.3540  0.9293
              Bcc     0.0033     1.740     0.621     0.580  0.9936  0.0008 -0.1134
 
              Baa    -0.0019    -1.032    -0.368    -0.344 -0.2947  0.2147  0.9312
    18 H(1)   Bbb    -0.0016    -0.828    -0.296    -0.276  0.4096  0.9088 -0.0799
              Bcc     0.0035     1.860     0.664     0.620  0.8634 -0.3579  0.3557
 
              Baa    -0.0014    -0.720    -0.257    -0.240 -0.0818  0.9910  0.1055
    19 H(1)   Bbb    -0.0013    -0.693    -0.247    -0.231 -0.5932 -0.1335  0.7939
              Bcc     0.0026     1.414     0.504     0.472  0.8009  0.0024  0.5988
 
              Baa    -0.0017    -0.235    -0.084    -0.078 -0.4057 -0.1558  0.9006
    20 C(13)  Bbb    -0.0016    -0.215    -0.077    -0.072 -0.0072  0.9859  0.1673
              Bcc     0.0033     0.450     0.160     0.150  0.9140 -0.0614  0.4011
 
              Baa    -0.0035    -0.463    -0.165    -0.155 -0.0706  0.8775  0.4743
    21 C(13)  Bbb    -0.0032    -0.423    -0.151    -0.141  0.0263 -0.4737  0.8803
              Bcc     0.0066     0.886     0.316     0.296  0.9972  0.0746  0.0104
 
              Baa    -0.0009    -0.475    -0.170    -0.159 -0.0878  0.7247 -0.6835
    22 H(1)   Bbb    -0.0008    -0.441    -0.158    -0.147 -0.5527  0.5354  0.6386
              Bcc     0.0017     0.917     0.327     0.306  0.8287  0.4338  0.3536
 
              Baa    -0.0013    -0.175    -0.063    -0.058 -0.3910  0.4207  0.8187
    23 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057 -0.2368  0.8135 -0.5311
              Bcc     0.0026     0.347     0.124     0.116  0.8894  0.4015  0.2185
 
              Baa    -0.0010    -0.523    -0.187    -0.174 -0.3135  0.5516  0.7729
    24 H(1)   Bbb    -0.0008    -0.412    -0.147    -0.137 -0.3683  0.6797 -0.6344
              Bcc     0.0018     0.935     0.334     0.312  0.8753  0.4835  0.0100
 
              Baa    -0.0097     0.705     0.252     0.235 -0.5650  0.7071  0.4253
    25 O(17)  Bbb    -0.0041     0.293     0.105     0.098  0.1768 -0.3997  0.8994
              Bcc     0.0138    -0.999    -0.356    -0.333  0.8059  0.5834  0.1008
 
              Baa    -0.0082    -1.106    -0.395    -0.369 -0.3660  0.6894  0.6252
    26 C(13)  Bbb    -0.0037    -0.491    -0.175    -0.164  0.2933 -0.5521  0.7805
              Bcc     0.0119     1.597     0.570     0.533  0.8832  0.4690 -0.0001
 
              Baa    -0.0008    -0.433    -0.155    -0.145 -0.2405  0.4398  0.8653
    27 H(1)   Bbb    -0.0008    -0.409    -0.146    -0.136  0.2522  0.8891 -0.3818
              Bcc     0.0016     0.842     0.301     0.281  0.9373 -0.1264  0.3248
 
              Baa    -0.0868    -3.349    -1.195    -1.117  0.3292  0.8436 -0.4241
    28 N(14)  Bbb    -0.0858    -3.309    -1.181    -1.104 -0.2501  0.5110  0.8224
              Bcc     0.1726     6.657     2.376     2.221  0.9105 -0.1646  0.3793
 
              Baa    -0.0123    -1.646    -0.587    -0.549 -0.4325  0.8205  0.3738
    29 C(13)  Bbb     0.0008     0.111     0.040     0.037  0.2971 -0.2617  0.9183
              Bcc     0.0114     1.535     0.548     0.512  0.8512  0.5083 -0.1306
 
              Baa    -0.0768     5.554     1.982     1.853  0.7402 -0.0490  0.6706
    30 O(17)  Bbb    -0.0647     4.682     1.670     1.562 -0.3592  0.8143  0.4559
              Bcc     0.1415   -10.235    -3.652    -3.414 -0.5685 -0.5783  0.5851
 
              Baa    -0.0023    -1.201    -0.429    -0.401 -0.2472  0.7298  0.6374
    31 H(1)   Bbb    -0.0017    -0.894    -0.319    -0.298  0.7653 -0.2564  0.5904
              Bcc     0.0039     2.095     0.747     0.699  0.5943  0.6338 -0.4951
 
              Baa    -0.0006    -0.346    -0.124    -0.115 -0.1247 -0.1013  0.9870
    32 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101 -0.2407  0.9682  0.0690
              Bcc     0.0012     0.649     0.232     0.217  0.9626  0.2289  0.1451
 
              Baa    -0.2329   -12.190    -4.350    -4.066  0.8789 -0.1976  0.4342
    33 Cl(35) Bbb    -0.2306   -12.071    -4.307    -4.027 -0.3796  0.2616  0.8874
              Bcc     0.4635    24.261     8.657     8.093  0.2890  0.9447 -0.1549
 
              Baa    -0.0041    -2.169    -0.774    -0.724  0.2847  0.5610  0.7773
    34 H(1)   Bbb    -0.0036    -1.915    -0.683    -0.639 -0.2694  0.8250 -0.4968
              Bcc     0.0077     4.084     1.457     1.362  0.9200  0.0680 -0.3860
 
              Baa    -0.0029    -1.569    -0.560    -0.523  0.6292  0.7643 -0.1414
    35 H(1)   Bbb    -0.0023    -1.237    -0.441    -0.413  0.0130  0.1716  0.9851
              Bcc     0.0053     2.806     1.001     0.936  0.7772 -0.6216  0.0980
 
              Baa    -0.0035     0.255     0.091     0.085  0.6146  0.5667 -0.5487
    36 O(17)  Bbb    -0.0011     0.081     0.029     0.027  0.5665  0.1670  0.8070
              Bcc     0.0046    -0.336    -0.120    -0.112 -0.5489  0.8069  0.2184
 
              Baa    -0.0016    -0.868    -0.310    -0.290 -0.3532 -0.5516  0.7556
    37 H(1)   Bbb    -0.0015    -0.816    -0.291    -0.272  0.8804  0.0771  0.4679
              Bcc     0.0032     1.684     0.601     0.562 -0.3164  0.8305  0.4584
 
              Baa    -0.0046    -2.437    -0.870    -0.813 -0.4504 -0.0846  0.8888
    38 H(1)   Bbb    -0.0036    -1.901    -0.678    -0.634 -0.5345  0.8229 -0.1926
              Bcc     0.0081     4.338     1.548     1.447  0.7151  0.5618  0.4158
 
              Baa    -0.0141    -7.530    -2.687    -2.512 -0.3919 -0.5192  0.7595
    39 H(1)   Bbb    -0.0065    -3.475    -1.240    -1.159  0.4506  0.6114  0.6505
              Bcc     0.0206    11.005     3.927     3.671  0.8021 -0.5972  0.0056
 
              Baa    -0.0139    -7.398    -2.640    -2.468  0.0224  0.9701  0.2419
    40 H(1)   Bbb    -0.0062    -3.324    -1.186    -1.109  0.8618  0.1039 -0.4965
              Bcc     0.0201    10.722     3.826     3.577  0.5068 -0.2196  0.8337
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sat Jul 24 23:48:59 2021, MaxMem=  4294967296 cpu:        30.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.29296802D+00 3.42323134D+00-1.03154445D+00
 Polarizability= 2.39690943D+02 6.80719496D+00 2.17326340D+02
                 7.43295860D+00-2.86749094D+00 1.95562514D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -11.5843   -2.2529   -0.0051   -0.0037   -0.0034    4.7109
 Low frequencies ---   18.7913   28.4169   29.4482
 Diagonal vibrational polarizability:
      340.3910248     198.3975070     585.4754516
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     18.0507                27.9810                29.2450
 Red. masses --      5.1853                 5.2713                 3.9692
 Frc consts  --      0.0010                 0.0024                 0.0020
 IR Inten    --      5.6401                 0.7392                 0.5468
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02   0.04     0.04  -0.01  -0.03     0.03   0.02   0.02
     2   6     0.05   0.01   0.11     0.01   0.08   0.02    -0.07   0.05  -0.08
     3   6     0.09   0.03   0.12     0.07   0.16   0.01    -0.03   0.00  -0.03
     4   1     0.12   0.06   0.08     0.09   0.15  -0.01    -0.03  -0.14   0.02
     5   1     0.12   0.03   0.17     0.04   0.21   0.04    -0.10   0.03  -0.11
     6   1     0.06   0.01   0.11     0.11   0.17  -0.02     0.05   0.08   0.05
     7   6     0.02  -0.03   0.16    -0.04   0.10   0.06    -0.09   0.24  -0.16
     8   1    -0.01  -0.06   0.17    -0.08   0.05   0.07    -0.12   0.32  -0.23
     9   1     0.00  -0.05   0.15     0.00   0.11   0.04    -0.03   0.33  -0.06
    10   1     0.04  -0.02   0.22    -0.06   0.15   0.09    -0.15   0.22  -0.25
    11   6     0.05   0.03  -0.01     0.08  -0.01  -0.06     0.02  -0.06   0.08
    12   8     0.06   0.02  -0.05     0.05  -0.06  -0.03     0.01  -0.09   0.06
    13   7    -0.03   0.02   0.01    -0.01  -0.08   0.00     0.01  -0.01   0.02
    14   1    -0.05   0.03   0.01    -0.04  -0.09   0.06     0.00  -0.01   0.04
    15   1    -0.05   0.03   0.01    -0.01  -0.14  -0.04     0.02  -0.03   0.01
    16  29    -0.02  -0.01  -0.03     0.01  -0.09  -0.03     0.02  -0.03   0.01
    17   1     0.04   0.07   0.15     0.01   0.17  -0.05     0.05   0.09   0.01
    18   1    -0.04   0.08   0.13     0.10  -0.03  -0.17     0.08   0.07   0.00
    19   1    -0.18   0.10   0.12     0.02  -0.11  -0.06    -0.01   0.08   0.00
    20   6    -0.09   0.10   0.15     0.04  -0.01  -0.09     0.03   0.10   0.01
    21   6    -0.05   0.07   0.12    -0.02   0.07  -0.01     0.01   0.08   0.01
    22   1    -0.20   0.11   0.13    -0.13   0.01   0.14    -0.09   0.10   0.02
    23   6    -0.12   0.11   0.15    -0.10   0.10   0.10    -0.06   0.12   0.02
    24   1    -0.11   0.10   0.14    -0.14   0.16   0.16    -0.09   0.12   0.02
    25   8     0.06  -0.13  -0.09    -0.14   0.18   0.15     0.01  -0.09  -0.11
    26   6    -0.05   0.02   0.00    -0.04  -0.01   0.02     0.00   0.02  -0.03
    27   1    -0.09   0.15   0.23     0.05   0.05  -0.11     0.04   0.15   0.04
    28   7    -0.04   0.01   0.00     0.02  -0.08  -0.06     0.03   0.00  -0.01
    29   6     0.01  -0.06  -0.06    -0.07   0.06   0.07     0.00  -0.04  -0.06
    30   8     0.03  -0.07  -0.09    -0.05   0.01   0.03    -0.01  -0.05  -0.03
    31   1     0.10  -0.18  -0.14    -0.15   0.22   0.18     0.01  -0.12  -0.13
    32   1    -0.11   0.16   0.21    -0.08   0.16   0.09    -0.04   0.18   0.02
    33  17     0.01  -0.05  -0.17    -0.01  -0.07   0.03     0.01  -0.02   0.04
    34   1     0.09   0.03   0.11    -0.03   0.06   0.04    -0.16  -0.04  -0.15
    35   1    -0.03   0.01   0.07     0.07  -0.01  -0.05     0.10   0.07   0.02
    36   8     0.08   0.03   0.00     0.15   0.04  -0.13     0.03  -0.09   0.14
    37   1     0.11   0.03  -0.03     0.16   0.04  -0.14     0.03  -0.13   0.18
    38   1    -0.13   0.05  -0.06    -0.09  -0.08   0.08    -0.04   0.04  -0.06
    39   1    -0.02   0.01   0.03     0.07  -0.02  -0.13     0.05   0.00   0.00
    40   1    -0.06   0.03   0.00     0.04  -0.16  -0.08     0.04   0.01   0.00
                      4                      5                      6
                      A                      A                      A
 Frequencies --     40.6179                49.6697                55.7901
 Red. masses --      5.9575                 2.7121                 3.4058
 Frc consts  --      0.0058                 0.0039                 0.0062
 IR Inten    --     17.3621                 0.2295                 2.1622
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00   0.00     0.00  -0.01  -0.03     0.04   0.02   0.04
     2   6    -0.08   0.08   0.00     0.02  -0.04  -0.03     0.03   0.02   0.02
     3   6    -0.08   0.15  -0.04     0.16  -0.14   0.12    -0.08   0.08  -0.08
     4   1    -0.09   0.15  -0.03     0.24  -0.27   0.09    -0.14   0.16  -0.06
     5   1    -0.13   0.20  -0.04     0.17  -0.16   0.11    -0.08   0.08  -0.09
     6   1    -0.02   0.16  -0.09     0.16  -0.08   0.28    -0.09   0.03  -0.19
     7   6    -0.08   0.09  -0.01    -0.08   0.12   0.00     0.11  -0.09  -0.01
     8   1    -0.08   0.05   0.02    -0.16   0.27  -0.14     0.17  -0.21   0.10
     9   1    -0.03   0.11  -0.04    -0.13   0.20   0.20     0.15  -0.15  -0.16
    10   1    -0.12   0.14  -0.01    -0.03   0.04  -0.04     0.06  -0.02   0.02
    11   6    -0.02   0.00  -0.01     0.00   0.00  -0.04     0.05  -0.03   0.06
    12   8    -0.04  -0.02   0.03     0.01   0.01  -0.04     0.05  -0.06   0.04
    13   7    -0.03  -0.08   0.06     0.00  -0.01  -0.04     0.02   0.05  -0.01
    14   1    -0.03  -0.11   0.14     0.00  -0.02  -0.03     0.00   0.09  -0.06
    15   1    -0.03  -0.15   0.01    -0.01  -0.01  -0.04     0.04   0.10   0.03
    16  29    -0.01  -0.01   0.09     0.00  -0.01  -0.03     0.01  -0.03  -0.05
    17   1    -0.08  -0.15   0.01    -0.05  -0.13   0.07    -0.04  -0.14   0.08
    18   1    -0.06   0.07   0.19    -0.10   0.07   0.21    -0.07   0.12   0.27
    19   1     0.08   0.18   0.04    -0.05   0.17   0.08    -0.06   0.26   0.09
    20   6     0.00   0.06   0.06    -0.06   0.06   0.12    -0.05   0.13   0.15
    21   6     0.00  -0.04  -0.02    -0.02  -0.03   0.03    -0.02  -0.01   0.02
    22   1     0.17   0.06  -0.24     0.05   0.07  -0.15     0.01   0.16  -0.24
    23   6     0.11  -0.08  -0.20     0.05  -0.06  -0.09     0.03  -0.01  -0.15
    24   1     0.14  -0.16  -0.28     0.12  -0.14  -0.18     0.12  -0.14  -0.27
    25   8    -0.05   0.04   0.02    -0.03   0.07   0.06    -0.06   0.08   0.04
    26   6     0.01   0.04   0.03    -0.01   0.01   0.02    -0.02   0.00  -0.01
    27   1    -0.01   0.01   0.03    -0.07   0.03   0.14    -0.06   0.12   0.19
    28   7    -0.01   0.07   0.11    -0.02   0.01   0.01     0.00  -0.02  -0.03
    29   6    -0.02   0.01   0.03     0.00   0.02   0.02    -0.02   0.01   0.00
    30   8    -0.02  -0.02   0.04     0.02  -0.01  -0.01    -0.01  -0.03  -0.02
    31   1    -0.07   0.02   0.02    -0.03   0.07   0.06    -0.08   0.08   0.05
    32   1     0.08  -0.16  -0.19     0.03  -0.12  -0.02     0.01  -0.07  -0.04
    33  17     0.15  -0.13  -0.19    -0.01   0.01   0.02    -0.08   0.02   0.01
    34   1    -0.14   0.06   0.06     0.02  -0.11  -0.17     0.04   0.07   0.11
    35   1     0.03  -0.01  -0.05    -0.01  -0.02  -0.02     0.04   0.05   0.07
    36   8     0.01   0.03  -0.05    -0.01  -0.01  -0.04     0.08  -0.04   0.11
    37   1     0.01   0.03  -0.05    -0.01   0.00  -0.04     0.09  -0.08   0.12
    38   1     0.08   0.07   0.02     0.00   0.01   0.02    -0.03  -0.01   0.00
    39   1    -0.03   0.03   0.16     0.00   0.01   0.04     0.03  -0.01  -0.02
    40   1    -0.01   0.13   0.12    -0.05   0.03   0.01    -0.02  -0.03  -0.03
                      7                      8                      9
                      A                      A                      A
 Frequencies --     83.5772                91.7311               111.6997
 Red. masses --      5.6059                10.5426                 6.9217
 Frc consts  --      0.0231                 0.0523                 0.0509
 IR Inten    --      8.9032                16.0679                14.0647
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07   0.05  -0.04    -0.01  -0.03  -0.02    -0.05  -0.09   0.02
     2   6     0.12  -0.03  -0.07     0.00  -0.02   0.00    -0.10  -0.01   0.05
     3   6     0.12  -0.13  -0.01     0.06   0.01   0.02    -0.08   0.05   0.03
     4   1     0.14  -0.14  -0.02     0.10   0.01  -0.01    -0.08   0.02   0.04
     5   1     0.17  -0.19  -0.02     0.08   0.02   0.08    -0.13   0.10   0.02
     6   1     0.06  -0.13   0.05     0.05   0.00   0.03    -0.02   0.08   0.00
     7   6     0.13  -0.02  -0.09    -0.04  -0.02   0.05    -0.13   0.02   0.06
     8   1     0.15   0.06  -0.13    -0.06  -0.02   0.03    -0.15   0.02   0.05
     9   1     0.08  -0.02  -0.03    -0.06  -0.03   0.07    -0.11   0.04   0.08
    10   1     0.17  -0.08  -0.12    -0.01  -0.03   0.07    -0.14   0.03   0.07
    11   6     0.03   0.05   0.00    -0.04  -0.06   0.02    -0.05  -0.01  -0.03
    12   8    -0.01   0.02   0.08    -0.19  -0.22   0.28     0.03   0.11  -0.11
    13   7     0.12   0.10  -0.03    -0.01  -0.02  -0.02    -0.04  -0.14   0.07
    14   1     0.11   0.17  -0.18     0.01  -0.04   0.01     0.01  -0.24   0.24
    15   1     0.25   0.17   0.06    -0.03  -0.03  -0.03    -0.16  -0.23  -0.03
    16  29    -0.02  -0.03   0.11     0.03  -0.01  -0.04     0.07  -0.01   0.02
    17   1    -0.04   0.08  -0.08     0.05  -0.07   0.06     0.14   0.02   0.02
    18   1     0.12   0.03  -0.07     0.05   0.07   0.17     0.21   0.06   0.07
    19   1     0.16   0.01  -0.05    -0.01   0.16   0.06     0.18   0.09   0.03
    20   6     0.10   0.04  -0.09     0.03   0.09   0.11     0.18   0.08   0.04
    21   6     0.00   0.05  -0.05     0.04   0.00   0.02     0.12   0.03   0.01
    22   1     0.03   0.03  -0.03    -0.01   0.11  -0.10     0.04   0.11  -0.05
    23   6    -0.03   0.08  -0.07     0.02   0.03  -0.06     0.07   0.08  -0.03
    24   1    -0.13   0.10  -0.04     0.04  -0.04  -0.12     0.07   0.04  -0.06
    25   8    -0.11  -0.03  -0.02     0.11  -0.21  -0.14     0.06   0.02   0.05
    26   6    -0.02   0.02   0.03     0.04  -0.04   0.00     0.10  -0.04   0.01
    27   1     0.11   0.06  -0.17     0.03   0.12   0.15     0.19   0.12   0.02
    28   7     0.00   0.02   0.13     0.06  -0.08  -0.10     0.12  -0.08  -0.03
    29   6    -0.06  -0.04   0.02    -0.01   0.06   0.06     0.08  -0.02   0.03
    30   8    -0.06  -0.10   0.04    -0.17   0.36   0.29     0.08  -0.04   0.03
    31   1    -0.13  -0.07  -0.03     0.05  -0.11  -0.07     0.04   0.03   0.06
    32   1    -0.02   0.12  -0.17     0.02   0.04   0.00     0.08   0.11   0.01
    33  17    -0.15  -0.02  -0.10    -0.05   0.03  -0.03    -0.23   0.07  -0.12
    34   1     0.17  -0.03  -0.14     0.01  -0.02  -0.01    -0.15  -0.03   0.08
    35   1     0.04   0.05  -0.03    -0.01  -0.03  -0.02    -0.03  -0.12  -0.03
    36   8     0.04   0.08  -0.06     0.10   0.10  -0.23    -0.14  -0.06   0.00
    37   1     0.01   0.07  -0.03     0.05   0.07  -0.17    -0.13   0.01  -0.05
    38   1     0.01   0.05   0.01     0.00  -0.10   0.05     0.07  -0.07   0.03
    39   1     0.00  -0.01   0.18     0.08  -0.03  -0.17     0.13  -0.04  -0.09
    40   1     0.03   0.08   0.15     0.06  -0.16  -0.12     0.16  -0.13  -0.04
                     10                     11                     12
                      A                      A                      A
 Frequencies --    124.0981               145.9343               153.6264
 Red. masses --      4.9284                 5.7860                 9.1047
 Frc consts  --      0.0447                 0.0726                 0.1266
 IR Inten    --      3.2956                 3.3172                10.5030
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.05   0.01    -0.02  -0.01   0.00     0.07  -0.10  -0.05
     2   6     0.03   0.02  -0.02    -0.02  -0.03  -0.01     0.04  -0.05  -0.03
     3   6    -0.01  -0.04  -0.01    -0.01  -0.04   0.00     0.06  -0.01  -0.05
     4   1    -0.03  -0.04   0.01     0.00  -0.03  -0.01     0.06  -0.05  -0.04
     5   1     0.01  -0.08  -0.04     0.01  -0.05   0.02     0.01   0.04  -0.06
     6   1    -0.04  -0.05   0.01    -0.03  -0.05   0.01     0.12   0.02  -0.06
     7   6     0.06   0.03  -0.06    -0.01  -0.02  -0.02     0.03  -0.03  -0.04
     8   1     0.08   0.07  -0.07     0.00   0.03  -0.05     0.01  -0.07  -0.01
     9   1     0.05   0.03  -0.04    -0.04  -0.02   0.02     0.08  -0.01  -0.07
    10   1     0.06  -0.01  -0.09     0.01  -0.06  -0.04    -0.01   0.02  -0.03
    11   6     0.00   0.11  -0.02    -0.03  -0.02   0.02     0.13  -0.12  -0.08
    12   8     0.08   0.22  -0.11    -0.11  -0.12   0.15     0.20  -0.08  -0.22
    13   7     0.04   0.05   0.04     0.01  -0.01   0.04     0.01  -0.17  -0.02
    14   1     0.02   0.10  -0.05     0.05  -0.05   0.06     0.02  -0.22   0.09
    15   1     0.14   0.08   0.08     0.01  -0.03   0.02     0.00  -0.26  -0.08
    16  29    -0.02  -0.03   0.05    -0.02   0.07   0.11    -0.07   0.04   0.15
    17   1     0.05  -0.08   0.04     0.12  -0.04   0.03    -0.06   0.01  -0.02
    18   1     0.05   0.01   0.09    -0.01  -0.01   0.00    -0.18   0.00  -0.07
    19   1    -0.11   0.08   0.03    -0.21   0.01  -0.01    -0.20  -0.02  -0.04
    20   6    -0.01   0.05   0.07    -0.07   0.01   0.04    -0.16  -0.01  -0.02
    21   6     0.00  -0.03   0.00     0.03  -0.02  -0.01    -0.05   0.02  -0.02
    22   1    -0.18   0.11  -0.11    -0.20   0.09  -0.06     0.07  -0.06   0.04
    23   6    -0.06   0.02  -0.03    -0.02   0.00   0.04     0.03  -0.05   0.02
    24   1     0.01  -0.07  -0.12     0.13  -0.08  -0.05     0.08  -0.02   0.04
    25   8    -0.02  -0.04  -0.02     0.00   0.14   0.03     0.11   0.02  -0.08
    26   6     0.00  -0.11  -0.05     0.03  -0.06  -0.12    -0.03   0.11  -0.04
    27   1    -0.01   0.11   0.16    -0.07   0.05   0.19    -0.17  -0.06   0.04
    28   7     0.05  -0.18  -0.19     0.06  -0.10  -0.21    -0.04   0.11  -0.05
    29   6    -0.04  -0.01   0.01     0.06  -0.02  -0.11     0.00   0.14  -0.04
    30   8    -0.09   0.11   0.09     0.11  -0.12  -0.19    -0.04   0.28   0.02
    31   1    -0.07   0.04   0.04     0.02   0.17   0.04     0.14   0.07  -0.07
    32   1    -0.06   0.05   0.12    -0.03   0.01   0.27     0.01  -0.12   0.01
    33  17     0.07  -0.07   0.01     0.00   0.02  -0.01    -0.11  -0.02   0.00
    34   1     0.04   0.02  -0.04    -0.01  -0.03  -0.02     0.01  -0.06  -0.02
    35   1     0.01   0.03  -0.01    -0.01  -0.02  -0.01     0.10  -0.08  -0.05
    36   8    -0.11   0.04   0.06     0.07   0.06  -0.12     0.15  -0.18   0.06
    37   1    -0.12   0.09   0.03     0.06   0.05  -0.10     0.22  -0.20   0.01
    38   1    -0.09  -0.20   0.01    -0.04  -0.10  -0.10    -0.01   0.10  -0.03
    39   1     0.03  -0.09  -0.39    -0.02  -0.01  -0.43    -0.05   0.13  -0.10
    40   1     0.15  -0.38  -0.22     0.20  -0.29  -0.23     0.04   0.07  -0.05
                     13                     14                     15
                      A                      A                      A
 Frequencies --    183.8554               197.8166               200.4649
 Red. masses --      4.9869                 3.0251                 7.6385
 Frc consts  --      0.0993                 0.0697                 0.1809
 IR Inten    --     19.5445                 1.1123                 1.7126
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.06   0.08     0.04   0.01  -0.11     0.03  -0.08   0.02
     2   6     0.01  -0.02   0.04     0.07   0.05  -0.03     0.00  -0.05   0.00
     3   6    -0.02  -0.01   0.00     0.16   0.17  -0.04    -0.01  -0.03  -0.02
     4   1    -0.05  -0.04   0.04     0.17  -0.04   0.02    -0.01  -0.03  -0.01
     5   1    -0.06   0.01  -0.04    -0.03   0.33  -0.13    -0.02  -0.01  -0.02
     6   1     0.02   0.00  -0.01     0.41   0.31  -0.03     0.01  -0.03  -0.03
     7   6     0.06   0.05  -0.05     0.00  -0.03   0.10     0.01   0.00  -0.04
     8   1     0.08   0.04  -0.02    -0.04   0.10  -0.02     0.01  -0.09   0.02
     9   1     0.14   0.09  -0.08    -0.20  -0.09   0.25     0.13   0.04  -0.13
    10   1    -0.03   0.08  -0.11     0.19  -0.18   0.16    -0.10   0.10  -0.06
    11   6     0.01   0.03   0.07    -0.04  -0.03  -0.02     0.08  -0.07  -0.02
    12   8     0.02   0.13   0.14    -0.07  -0.04   0.04     0.11  -0.02  -0.06
    13   7     0.08  -0.10   0.13     0.07  -0.01  -0.07    -0.02  -0.11   0.01
    14   1     0.10  -0.16   0.23     0.07  -0.01  -0.08     0.03  -0.24   0.23
    15   1     0.01  -0.17   0.06     0.10  -0.02  -0.07    -0.19  -0.22  -0.12
    16  29     0.12  -0.04  -0.01     0.02   0.01   0.02     0.07   0.13   0.01
    17   1    -0.04  -0.02   0.00     0.00  -0.01   0.00    -0.07  -0.07   0.00
    18   1    -0.16  -0.07  -0.12    -0.01  -0.02  -0.02     0.04  -0.05   0.05
    19   1    -0.40  -0.11  -0.05    -0.08  -0.02  -0.01     0.03  -0.02   0.02
    20   6    -0.23  -0.06  -0.01    -0.03  -0.01   0.00     0.01  -0.03   0.01
    21   6    -0.06  -0.02  -0.01    -0.01  -0.01   0.00    -0.07  -0.06   0.00
    22   1     0.08  -0.17   0.13    -0.05   0.00  -0.01    -0.27   0.08  -0.12
    23   6     0.00  -0.08   0.06    -0.02  -0.01   0.00    -0.17   0.01  -0.05
    24   1    -0.03   0.00   0.14    -0.01  -0.02  -0.01    -0.17  -0.07  -0.13
    25   8    -0.08   0.05  -0.10    -0.04   0.01  -0.01    -0.19  -0.09   0.03
    26   6    -0.03   0.07  -0.06    -0.01  -0.01  -0.02    -0.07  -0.13   0.04
    27   1    -0.24  -0.03   0.17    -0.03   0.01   0.05     0.02   0.01  -0.02
    28   7    -0.01   0.06   0.00     0.00  -0.02  -0.01    -0.04  -0.12   0.06
    29   6    -0.05   0.04  -0.07    -0.02  -0.01  -0.01    -0.12  -0.11   0.06
    30   8    -0.06   0.02  -0.04    -0.02  -0.02   0.00    -0.14  -0.10   0.08
    31   1    -0.10   0.04  -0.09    -0.05   0.01   0.00    -0.25  -0.09   0.06
    32   1    -0.01  -0.12  -0.04    -0.02   0.00   0.03    -0.15   0.10   0.04
    33  17    -0.05   0.00  -0.02     0.01   0.02  -0.01     0.09   0.21  -0.05
    34   1    -0.04  -0.05   0.05     0.09   0.08   0.00    -0.05  -0.08   0.01
    35   1     0.10  -0.09   0.02     0.05  -0.01  -0.13     0.05  -0.07   0.03
    36   8    -0.09   0.05  -0.06    -0.15  -0.11   0.07     0.10  -0.06  -0.03
    37   1    -0.15   0.15  -0.07    -0.25  -0.16   0.20     0.14  -0.04  -0.08
    38   1    -0.02   0.10  -0.08    -0.01  -0.01  -0.02    -0.07  -0.13   0.05
    39   1     0.04   0.04   0.09    -0.01  -0.01  -0.02    -0.08  -0.13   0.03
    40   1    -0.04   0.15   0.02     0.02  -0.03  -0.01    -0.05  -0.13   0.05
                     16                     17                     18
                      A                      A                      A
 Frequencies --    212.7278               214.1234               242.1129
 Red. masses --      1.1230                 1.1235                 3.0097
 Frc consts  --      0.0299                 0.0304                 0.1039
 IR Inten    --      0.0449                 0.3220                 5.9093
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.00     0.00  -0.01  -0.01    -0.05   0.04  -0.04
     2   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.03   0.02  -0.02
     3   6    -0.03   0.00  -0.01     0.05   0.00   0.02    -0.03  -0.02   0.01
     4   1    -0.05  -0.01   0.00     0.09   0.03  -0.02     0.01   0.16  -0.08
     5   1    -0.04  -0.01  -0.03     0.09  -0.01   0.07     0.14  -0.13   0.14
     6   1    -0.03   0.00  -0.02     0.01  -0.01   0.04    -0.23  -0.13   0.00
     7   6    -0.01  -0.02   0.01    -0.01   0.02   0.00    -0.07  -0.02   0.03
     8   1     0.01   0.23  -0.16    -0.04  -0.37   0.25    -0.10  -0.07   0.05
     9   1    -0.22  -0.05   0.23     0.31   0.06  -0.35    -0.08  -0.04   0.01
    10   1     0.18  -0.25  -0.04    -0.29   0.39   0.09    -0.06   0.02   0.10
    11   6     0.01   0.00  -0.01    -0.01  -0.01  -0.01    -0.02   0.00  -0.04
    12   8     0.01  -0.01  -0.02    -0.02  -0.01   0.00    -0.02  -0.04  -0.09
    13   7    -0.01   0.01   0.00     0.00   0.01  -0.02    -0.03   0.08  -0.05
    14   1    -0.01   0.00   0.02     0.00   0.03  -0.07    -0.04   0.13  -0.16
    15   1    -0.02   0.00  -0.01     0.03   0.04   0.00     0.05   0.14   0.02
    16  29     0.00   0.00   0.00    -0.01   0.00   0.01     0.02  -0.03   0.02
    17   1    -0.01  -0.02   0.01     0.00  -0.01   0.01     0.16   0.00   0.03
    18   1     0.09  -0.02  -0.01     0.07  -0.01   0.00     0.09  -0.08  -0.12
    19   1    -0.14   0.00   0.00    -0.08   0.00   0.00    -0.27  -0.12  -0.02
    20   6    -0.01   0.02   0.03     0.00   0.02   0.02    -0.04  -0.04   0.03
    21   6     0.00   0.00   0.01     0.01   0.00   0.00     0.09  -0.01   0.02
    22   1     0.35  -0.27   0.21     0.22  -0.17   0.14    -0.10   0.07   0.01
    23   6     0.02  -0.02   0.00     0.02  -0.01   0.00     0.09  -0.03   0.11
    24   1    -0.30   0.18   0.22    -0.19   0.12   0.14     0.27  -0.09   0.01
    25   8    -0.02   0.00  -0.01    -0.01   0.01   0.00    -0.13   0.05  -0.11
    26   6     0.00   0.00   0.00     0.01   0.00   0.00     0.09   0.01  -0.05
    27   1     0.00   0.12   0.14     0.01   0.08   0.09    -0.04   0.05   0.24
    28   7     0.02  -0.02  -0.02     0.01  -0.01  -0.02     0.08   0.03   0.04
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.03
    30   8     0.00  -0.01   0.01     0.00  -0.01   0.00    -0.07  -0.03   0.08
    31   1    -0.04  -0.01  -0.01    -0.02   0.00   0.00    -0.25   0.05  -0.06
    32   1     0.06   0.02  -0.46     0.04   0.02  -0.30     0.07  -0.05   0.36
    33  17     0.01   0.01   0.00     0.01   0.01   0.00     0.01   0.04  -0.01
    34   1     0.01   0.01   0.00    -0.01  -0.02  -0.01     0.00   0.03  -0.04
    35   1    -0.01   0.02   0.00    -0.01  -0.01   0.00    -0.06   0.06  -0.02
    36   8     0.03   0.01   0.00    -0.03  -0.02   0.00     0.05   0.00   0.03
    37   1     0.05   0.00  -0.01    -0.05  -0.02   0.02     0.10  -0.06   0.02
    38   1    -0.01  -0.01   0.01     0.00  -0.01   0.01     0.12   0.05  -0.08
    39   1     0.02   0.00  -0.05     0.01   0.00  -0.05     0.07   0.00   0.09
    40   1     0.03  -0.05  -0.02     0.03  -0.04  -0.02     0.09   0.10   0.05
                     19                     20                     21
                      A                      A                      A
 Frequencies --    264.4982               276.7430               280.2727
 Red. masses --      1.2985                 1.6352                 2.2230
 Frc consts  --      0.0535                 0.0738                 0.1029
 IR Inten    --      1.7675                 2.5023                15.2685
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.04   0.05     0.02   0.00  -0.01    -0.04   0.00   0.00
     2   6    -0.02  -0.06   0.02     0.03   0.01   0.00    -0.05  -0.02  -0.01
     3   6     0.01   0.01   0.00     0.01   0.00   0.00    -0.02   0.00  -0.01
     4   1    -0.03  -0.45   0.19     0.01   0.04  -0.01    -0.01  -0.03   0.00
     5   1    -0.37   0.27  -0.30     0.05  -0.03   0.02    -0.05   0.04  -0.01
     6   1     0.49   0.30   0.07    -0.04  -0.03  -0.01     0.03   0.03   0.00
     7   6     0.00  -0.03  -0.03     0.05   0.01  -0.01    -0.10  -0.03   0.03
     8   1     0.02  -0.06   0.01     0.06   0.04  -0.02    -0.13  -0.07   0.05
     9   1     0.05  -0.02  -0.07     0.04   0.01   0.00    -0.09  -0.03   0.02
    10   1    -0.05   0.00  -0.05     0.05  -0.01  -0.04    -0.10   0.01   0.09
    11   6     0.00  -0.01   0.02     0.01   0.00   0.00    -0.02  -0.01   0.00
    12   8     0.02   0.02  -0.01     0.01   0.01   0.02    -0.01  -0.01  -0.05
    13   7    -0.01   0.03   0.00    -0.02  -0.04   0.01     0.04   0.09  -0.01
    14   1     0.00   0.07  -0.09    -0.02  -0.08   0.10     0.05   0.17  -0.22
    15   1     0.02   0.11   0.06    -0.06  -0.11  -0.05     0.16   0.22   0.11
    16  29    -0.02   0.00  -0.01    -0.03   0.01  -0.01     0.06  -0.04   0.04
    17   1     0.04   0.00   0.01     0.04  -0.01   0.05    -0.13   0.02  -0.01
    18   1     0.03  -0.01   0.00    -0.31   0.14   0.32    -0.38   0.14   0.19
    19   1    -0.01  -0.01   0.01     0.53   0.22   0.13     0.36   0.17   0.06
    20   6     0.02   0.00   0.01     0.06   0.00   0.05    -0.05   0.01  -0.02
    21   6     0.03   0.00   0.01     0.03  -0.01   0.04    -0.08   0.03   0.01
    22   1     0.01   0.00   0.02     0.09  -0.10   0.14     0.07  -0.05   0.03
    23   6     0.03   0.00   0.03     0.05  -0.03   0.09    -0.02  -0.01  -0.01
    24   1     0.05  -0.01   0.02     0.01   0.03   0.15    -0.05   0.02   0.03
    25   8    -0.02   0.01  -0.02    -0.07   0.03  -0.08     0.03  -0.02   0.01
    26   6     0.02   0.00  -0.01     0.02   0.01  -0.02    -0.07   0.04   0.03
    27   1     0.02   0.01   0.04     0.03  -0.36  -0.31    -0.08  -0.32  -0.35
    28   7     0.01   0.01   0.00     0.01   0.01  -0.04     0.01  -0.02  -0.04
    29   6     0.00   0.00  -0.01    -0.01   0.00  -0.03    -0.02   0.03   0.00
    30   8    -0.01  -0.01   0.02    -0.03  -0.02   0.01     0.00   0.01  -0.04
    31   1    -0.05   0.01  -0.01    -0.14   0.01  -0.06     0.09  -0.06  -0.04
    32   1     0.03  -0.01   0.05     0.05  -0.04   0.02    -0.03  -0.06  -0.10
    33  17     0.01   0.01   0.00     0.00  -0.01   0.00     0.01   0.05  -0.01
    34   1    -0.06  -0.08   0.02     0.03   0.02   0.01    -0.05  -0.03  -0.02
    35   1    -0.05  -0.03   0.08     0.03   0.00  -0.02    -0.05   0.00   0.02
    36   8     0.03   0.02  -0.03    -0.02  -0.01   0.00     0.03   0.01   0.00
    37   1     0.06   0.06  -0.08    -0.04  -0.01   0.03     0.08   0.00  -0.04
    38   1     0.03   0.01  -0.02     0.00   0.01  -0.02    -0.11   0.01   0.05
    39   1     0.00   0.00   0.01     0.01   0.02  -0.08     0.05   0.04  -0.12
    40   1     0.01   0.02   0.00     0.03  -0.02  -0.05     0.04  -0.11  -0.06
                     22                     23                     24
                      A                      A                      A
 Frequencies --    295.0727               311.2422               322.0939
 Red. masses --      8.8434                 2.8859                 2.6944
 Frc consts  --      0.4537                 0.1647                 0.1647
 IR Inten    --     86.4327                19.9652                19.8565
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.02  -0.01    -0.02   0.04  -0.02     0.05  -0.12   0.07
     2   6    -0.06  -0.02  -0.03     0.00   0.03  -0.01     0.00  -0.10   0.03
     3   6    -0.01  -0.01   0.00     0.01  -0.02   0.02    -0.01   0.04  -0.07
     4   1     0.01  -0.14   0.03     0.02  -0.13   0.06    -0.03   0.35  -0.16
     5   1    -0.09   0.05  -0.06    -0.04   0.00  -0.05     0.10   0.03   0.12
     6   1     0.10   0.07   0.05     0.08   0.05   0.09    -0.17  -0.12  -0.28
     7   6    -0.10  -0.05   0.02     0.03  -0.02  -0.02    -0.09   0.05   0.05
     8   1    -0.13  -0.16   0.08     0.06  -0.06   0.02    -0.18   0.14  -0.06
     9   1    -0.08  -0.07  -0.05     0.04  -0.05  -0.09    -0.09   0.13   0.22
    10   1    -0.12   0.04   0.11     0.02   0.00  -0.01    -0.08   0.02   0.03
    11   6    -0.04   0.01  -0.01    -0.01   0.02  -0.02     0.05  -0.08   0.05
    12   8    -0.03  -0.02  -0.08    -0.03  -0.01  -0.02     0.10   0.05   0.06
    13   7     0.03   0.10  -0.02    -0.04  -0.02   0.00     0.09   0.07  -0.05
    14   1     0.09   0.09  -0.09    -0.04  -0.08   0.14     0.11   0.17  -0.32
    15   1     0.02   0.17   0.02    -0.12  -0.11  -0.08     0.18   0.29   0.12
    16  29     0.14   0.17  -0.02     0.02   0.05  -0.02    -0.03   0.04  -0.01
    17   1     0.07  -0.12   0.02    -0.13   0.15  -0.01    -0.01   0.04   0.01
    18   1    -0.04   0.00   0.22    -0.05   0.02  -0.22     0.05  -0.01  -0.07
    19   1     0.18   0.10   0.06    -0.13  -0.13  -0.03    -0.04  -0.06   0.00
    20   6     0.05  -0.02   0.06    -0.07   0.00  -0.07     0.01   0.00  -0.01
    21   6     0.01  -0.10  -0.01    -0.04   0.12   0.04     0.01   0.03   0.02
    22   1    -0.18  -0.11   0.04     0.22   0.15  -0.05     0.07   0.05  -0.01
    23   6    -0.15   0.00   0.00     0.16   0.01   0.00     0.06   0.00   0.01
    24   1    -0.32   0.03   0.05     0.34  -0.05  -0.08     0.12  -0.02  -0.02
    25   8    -0.06   0.05  -0.04    -0.03  -0.08   0.01    -0.03  -0.02  -0.01
    26   6     0.03  -0.08  -0.06    -0.05   0.09   0.11    -0.01   0.02   0.03
    27   1     0.05  -0.08  -0.04    -0.08   0.00  -0.03     0.01   0.03   0.02
    28   7    -0.04   0.00   0.06     0.05  -0.03  -0.07     0.00   0.00  -0.02
    29   6     0.01  -0.02  -0.04    -0.05   0.01   0.08    -0.01   0.00   0.02
    30   8    -0.03   0.05   0.01    -0.01  -0.11   0.04    -0.01  -0.04   0.02
    31   1    -0.16   0.12   0.04     0.02  -0.24  -0.10    -0.03  -0.07  -0.03
    32   1    -0.10   0.18  -0.08     0.10  -0.21   0.07     0.04  -0.06   0.04
    33  17    -0.10  -0.29   0.06    -0.02  -0.06   0.01    -0.01  -0.03   0.01
    34   1    -0.04  -0.02  -0.05     0.03   0.04  -0.03    -0.09  -0.14   0.07
    35   1    -0.07   0.02   0.00    -0.01   0.03  -0.04     0.02  -0.08   0.14
    36   8     0.07   0.03   0.04     0.02   0.02   0.03    -0.04  -0.07  -0.08
    37   1     0.16  -0.02  -0.02     0.04  -0.03   0.05    -0.08   0.08  -0.14
    38   1     0.08  -0.03  -0.08    -0.14   0.01   0.16    -0.03   0.00   0.04
    39   1    -0.08  -0.10   0.22     0.10   0.11  -0.31     0.00   0.03  -0.10
    40   1    -0.11   0.17   0.09     0.13  -0.29  -0.12     0.03  -0.08  -0.04
                     25                     26                     27
                      A                      A                      A
 Frequencies --    364.0015               371.3134               399.1135
 Red. masses --      3.4557                 3.4467                 2.2789
 Frc consts  --      0.2698                 0.2800                 0.2139
 IR Inten    --     11.7998                 8.8045                 0.4764
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.01   0.02     0.00   0.00   0.00    -0.08  -0.06   0.07
     2   6     0.05   0.04   0.17     0.00   0.00   0.01    -0.03  -0.09   0.03
     3   6    -0.12   0.01   0.12     0.00   0.00   0.01     0.14   0.10  -0.01
     4   1    -0.25  -0.02   0.25    -0.01   0.01   0.01     0.31   0.32  -0.23
     5   1    -0.18  -0.03  -0.05    -0.01   0.00   0.00     0.24   0.21   0.33
     6   1    -0.08   0.02   0.10    -0.01   0.00   0.00     0.07   0.02  -0.13
     7   6     0.20   0.14   0.01     0.01   0.01   0.00     0.06  -0.01  -0.12
     8   1     0.33   0.30  -0.03     0.02   0.02   0.00     0.18   0.15  -0.16
     9   1     0.27   0.21   0.05     0.02   0.01   0.00     0.08   0.04  -0.06
    10   1     0.12   0.04  -0.24     0.01   0.00  -0.02     0.03  -0.13  -0.32
    11   6    -0.02  -0.06  -0.08     0.00  -0.01  -0.01    -0.08  -0.01   0.03
    12   8    -0.04  -0.11  -0.09     0.00  -0.01  -0.01    -0.05  -0.01  -0.07
    13   7    -0.03   0.07  -0.06     0.00   0.01   0.00    -0.04   0.01   0.06
    14   1    -0.02   0.14  -0.22     0.00   0.02  -0.02    -0.01   0.01   0.02
    15   1     0.02   0.20   0.04     0.01   0.02   0.01    -0.06   0.06   0.08
    16  29     0.03   0.01   0.02     0.01   0.01   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.01   0.00     0.13   0.08  -0.10     0.04   0.00  -0.03
    18   1    -0.05   0.00   0.00    -0.10   0.17   0.09    -0.18   0.06   0.00
    19   1     0.00  -0.01   0.00    -0.01   0.33  -0.12    -0.04   0.07  -0.03
    20   6    -0.02  -0.01   0.00    -0.03   0.16  -0.05    -0.07   0.00  -0.02
    21   6    -0.01  -0.01   0.00     0.05   0.06  -0.12     0.03   0.00  -0.03
    22   1    -0.02   0.01  -0.01     0.14  -0.17   0.18    -0.03   0.00   0.00
    23   6    -0.02   0.01  -0.01     0.15  -0.02   0.11    -0.02   0.03  -0.02
    24   1    -0.05   0.00  -0.02     0.33   0.14   0.23    -0.07   0.04   0.00
    25   8     0.00   0.00  -0.01     0.02  -0.09   0.16     0.01   0.00   0.01
    26   6     0.00   0.00   0.01    -0.02  -0.08  -0.12     0.03  -0.01  -0.01
    27   1    -0.02  -0.04  -0.01    -0.04   0.09   0.00    -0.09  -0.13   0.00
    28   7     0.01   0.00   0.01    -0.01  -0.06   0.06     0.02   0.00   0.01
    29   6     0.01   0.01   0.01    -0.10  -0.10  -0.06     0.02  -0.01   0.02
    30   8     0.01   0.00   0.01    -0.12   0.05  -0.09     0.02  -0.02   0.04
    31   1    -0.01  -0.01  -0.01     0.14   0.20   0.24    -0.01   0.00   0.02
    32   1    -0.02   0.03  -0.02     0.10  -0.19   0.16     0.00   0.09  -0.03
    33  17     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    34   1     0.04   0.06   0.20     0.00   0.00   0.01    -0.07  -0.11   0.04
    35   1    -0.12  -0.03   0.08    -0.01   0.00   0.01    -0.14  -0.09   0.09
    36   8    -0.08  -0.10  -0.11    -0.01  -0.01  -0.01     0.01   0.03   0.04
    37   1    -0.16  -0.05  -0.06    -0.01   0.00  -0.01     0.13   0.04  -0.09
    38   1     0.00   0.00   0.01     0.00  -0.02  -0.17     0.06  -0.01   0.00
    39   1     0.02   0.01  -0.01    -0.04  -0.15   0.22     0.01  -0.01   0.01
    40   1     0.03  -0.01   0.00    -0.06   0.13   0.10     0.02   0.01   0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --    399.2154               446.5694               465.9155
 Red. masses --      2.6373                 2.7371                 2.4659
 Frc consts  --      0.2476                 0.3216                 0.3154
 IR Inten    --      2.8395                 1.9736                 4.0138
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.02   0.02     0.00  -0.04  -0.01     0.01  -0.01  -0.01
     2   6    -0.01  -0.03   0.02     0.15  -0.13   0.06    -0.02   0.02   0.00
     3   6     0.05   0.04   0.01    -0.02  -0.06  -0.14    -0.01   0.00   0.03
     4   1     0.11   0.11  -0.07    -0.24   0.05   0.01     0.00  -0.02   0.03
     5   1     0.08   0.07   0.13    -0.15   0.01  -0.27     0.00  -0.02   0.02
     6   1     0.02   0.01  -0.03     0.07  -0.11  -0.40    -0.03   0.01   0.07
     7   6     0.03   0.00  -0.04     0.02   0.11   0.11     0.00  -0.01   0.00
     8   1     0.09   0.07  -0.05    -0.21   0.09   0.00     0.03  -0.01   0.02
     9   1     0.04   0.02  -0.03     0.20   0.32   0.27    -0.02  -0.03  -0.03
    10   1     0.01  -0.05  -0.13    -0.12   0.26   0.11     0.01  -0.02   0.00
    11   6    -0.04   0.00   0.00    -0.07   0.07  -0.03    -0.01   0.00  -0.01
    12   8    -0.04  -0.02  -0.04    -0.11  -0.02  -0.06    -0.02  -0.02  -0.03
    13   7     0.01   0.01   0.04     0.05  -0.04   0.02     0.09  -0.02   0.06
    14   1     0.03   0.02  -0.01     0.06  -0.07   0.07     0.10   0.01  -0.03
    15   1     0.04   0.04   0.08     0.03  -0.08  -0.01     0.18   0.01   0.11
    16  29     0.02  -0.01   0.01    -0.01   0.00  -0.01    -0.02   0.01  -0.01
    17   1    -0.13  -0.02   0.08     0.01   0.00   0.00     0.12   0.06   0.17
    18   1     0.52  -0.17  -0.01    -0.01   0.01   0.00    -0.18  -0.03  -0.19
    19   1     0.11  -0.21   0.11     0.00   0.01   0.00     0.03  -0.32   0.14
    20   6     0.20  -0.02   0.06     0.00   0.00   0.00    -0.04  -0.14   0.04
    21   6    -0.08  -0.01   0.09     0.00   0.00   0.00     0.07   0.06   0.15
    22   1     0.08   0.01   0.00     0.00   0.00   0.00     0.26   0.31  -0.10
    23   6     0.04  -0.09   0.04     0.00   0.00   0.00     0.08   0.14  -0.07
    24   1     0.17  -0.13  -0.02     0.00   0.00   0.00    -0.10  -0.01  -0.18
    25   8    -0.02   0.01  -0.03     0.00   0.00   0.00    -0.01  -0.01   0.03
    26   6    -0.10   0.03   0.03     0.00   0.00   0.00     0.00  -0.04  -0.03
    27   1     0.27   0.35  -0.01     0.00   0.00   0.00    -0.06  -0.34  -0.03
    28   7    -0.06   0.00  -0.02     0.00   0.00   0.00     0.00  -0.04   0.02
    29   6    -0.07   0.03  -0.05     0.00   0.00   0.00    -0.02  -0.06  -0.06
    30   8    -0.05   0.06  -0.12     0.00   0.00   0.01    -0.05   0.06  -0.06
    31   1     0.03  -0.02  -0.07    -0.01   0.00   0.00    -0.05   0.18   0.14
    32   1     0.00  -0.24   0.09     0.00   0.00   0.00     0.10   0.18  -0.26
    33  17     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    34   1    -0.03  -0.03   0.02     0.17  -0.12   0.05    -0.02   0.02   0.01
    35   1    -0.06  -0.05   0.01    -0.14  -0.17  -0.06     0.04  -0.04  -0.08
    36   8     0.00   0.01   0.02     0.04   0.08   0.09     0.00   0.00   0.00
    37   1     0.06   0.01  -0.03     0.13  -0.07   0.10     0.02  -0.01   0.00
    38   1    -0.17   0.04   0.00     0.01   0.00   0.00    -0.10   0.01  -0.11
    39   1     0.00   0.02  -0.02    -0.01   0.00  -0.01    -0.01  -0.09   0.11
    40   1    -0.07  -0.03  -0.02     0.00   0.00   0.00    -0.06   0.06   0.04
                     31                     32                     33
                      A                      A                      A
 Frequencies --    469.6799               553.5278               557.3779
 Red. masses --      3.3222                 3.5551                 4.0787
 Frc consts  --      0.4318                 0.6418                 0.7466
 IR Inten    --      8.1023                45.0438                29.4461
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.03  -0.03     0.01  -0.03  -0.02    -0.02   0.14   0.10
     2   6    -0.07   0.07   0.00    -0.02  -0.01   0.02     0.09   0.05  -0.09
     3   6    -0.05   0.01   0.09    -0.01   0.01   0.03     0.07  -0.05  -0.13
     4   1     0.00  -0.06   0.09    -0.01   0.01   0.02     0.03  -0.05  -0.10
     5   1     0.01  -0.06   0.07    -0.01   0.01   0.03     0.05  -0.06  -0.18
     6   1    -0.10   0.04   0.23    -0.02   0.01   0.03     0.08  -0.05  -0.15
     7   6    -0.01  -0.02  -0.01     0.00   0.00  -0.01     0.00   0.01   0.04
     8   1     0.10  -0.02   0.05     0.03   0.02  -0.01    -0.16  -0.10   0.03
     9   1    -0.06  -0.09  -0.09     0.01   0.00  -0.01    -0.04  -0.01   0.06
    10   1     0.02  -0.06  -0.02    -0.01  -0.02  -0.04     0.06   0.11   0.24
    11   6    -0.04   0.01  -0.03     0.00   0.01  -0.01     0.01  -0.06   0.07
    12   8    -0.05  -0.05  -0.08    -0.01   0.03   0.02     0.04  -0.13  -0.10
    13   7     0.26  -0.06   0.17     0.01  -0.03  -0.04    -0.05   0.09   0.26
    14   1     0.31   0.02  -0.10    -0.01   0.02  -0.12    -0.08   0.08   0.33
    15   1     0.49   0.04   0.31     0.06   0.02   0.01     0.00  -0.02   0.21
    16  29    -0.04   0.02  -0.04     0.01   0.00   0.00    -0.01   0.01  -0.01
    17   1    -0.02  -0.02  -0.09     0.08  -0.12   0.01     0.00  -0.04  -0.01
    18   1     0.03   0.04   0.07     0.05  -0.08   0.09     0.00  -0.02   0.05
    19   1    -0.04   0.17  -0.08     0.03  -0.04   0.05     0.00   0.01   0.01
    20   6     0.00   0.07  -0.03     0.04  -0.07   0.07     0.00  -0.02   0.02
    21   6     0.00  -0.02  -0.08     0.08  -0.08  -0.01     0.01  -0.03  -0.01
    22   1    -0.11  -0.13   0.05    -0.17  -0.05  -0.03    -0.08  -0.04  -0.01
    23   6    -0.02  -0.05   0.03    -0.06  -0.01  -0.02    -0.03  -0.02  -0.01
    24   1     0.05   0.02   0.08    -0.21  -0.03  -0.02    -0.07  -0.02   0.00
    25   8    -0.01   0.00  -0.02     0.00  -0.11   0.16    -0.01  -0.02   0.03
    26   6     0.01   0.00   0.02     0.07   0.13  -0.04     0.02   0.04   0.01
    27   1     0.01   0.12   0.03     0.04  -0.06   0.10     0.00  -0.02   0.03
    28   7    -0.03   0.02  -0.02     0.07   0.23  -0.09     0.09   0.02   0.02
    29   6     0.01   0.02   0.05    -0.12  -0.02   0.00    -0.04   0.02   0.01
    30   8     0.03  -0.04   0.06    -0.12  -0.04  -0.04    -0.03   0.01  -0.04
    31   1    -0.03  -0.11  -0.06     0.29  -0.03   0.06     0.10  -0.11  -0.06
    32   1    -0.03  -0.05   0.11     0.00   0.22  -0.01    -0.01   0.06   0.01
    33  17     0.00   0.01   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    34   1    -0.08   0.07   0.03    -0.03  -0.01   0.03     0.17   0.07  -0.15
    35   1     0.13  -0.12  -0.22    -0.01  -0.04  -0.03     0.08   0.22   0.12
    36   8     0.02   0.01   0.01     0.02   0.01   0.02    -0.10  -0.07  -0.11
    37   1     0.07  -0.05   0.00     0.03  -0.06   0.05    -0.15   0.28  -0.27
    38   1     0.07  -0.03   0.07     0.20   0.19  -0.06     0.06   0.04   0.03
    39   1    -0.04   0.03  -0.05     0.00   0.36  -0.41     0.14   0.05   0.00
    40   1    -0.03  -0.02  -0.03     0.29  -0.08  -0.14     0.12  -0.01   0.02
                     34                     35                     36
                      A                      A                      A
 Frequencies --    565.2377               592.8830               621.9806
 Red. masses --      4.2505                 1.7835                 1.2123
 Frc consts  --      0.8001                 0.3694                 0.2763
 IR Inten    --     15.5616                82.1503               145.1227
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.04  -0.02     0.00   0.00   0.00     0.01  -0.01  -0.02
     2   6    -0.02  -0.01   0.02     0.00   0.00   0.00     0.01   0.04  -0.02
     3   6    -0.02   0.01   0.04     0.00   0.00   0.00    -0.01   0.00   0.01
     4   1    -0.01   0.01   0.03     0.00   0.00   0.00    -0.03  -0.03   0.03
     5   1    -0.01   0.01   0.05     0.00   0.00   0.00     0.01  -0.05  -0.05
     6   1    -0.02   0.01   0.04     0.00   0.00   0.00    -0.03   0.00   0.05
     7   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.02   0.02   0.02
     8   1     0.04   0.02  -0.01     0.00   0.00   0.00     0.02   0.01   0.03
     9   1     0.01   0.00  -0.02     0.00   0.00   0.00     0.01   0.00   0.01
    10   1    -0.02  -0.03  -0.06     0.00   0.00   0.01     0.04   0.02   0.04
    11   6    -0.01   0.02  -0.01     0.00   0.00   0.00    -0.05  -0.03   0.04
    12   8    -0.01   0.03   0.03     0.00   0.00  -0.01    -0.02   0.01   0.01
    13   7     0.04  -0.02  -0.06     0.01   0.00   0.01     0.02  -0.01  -0.05
    14   1     0.06  -0.05  -0.05     0.02  -0.01   0.02     0.03  -0.04   0.00
    15   1     0.01  -0.01  -0.06     0.00   0.00   0.00    -0.03  -0.02  -0.07
    16  29    -0.05   0.02  -0.02    -0.01   0.01  -0.01     0.00   0.00   0.00
    17   1    -0.10  -0.04  -0.03    -0.14   0.01   0.04     0.00   0.00   0.00
    18   1    -0.02  -0.04   0.08     0.09  -0.03  -0.02     0.00   0.00   0.00
    19   1     0.01   0.02   0.01     0.07  -0.07   0.05     0.00   0.00   0.00
    20   6    -0.04  -0.02   0.01     0.00   0.02  -0.02     0.00   0.00   0.00
    21   6    -0.04  -0.02  -0.01    -0.12   0.03   0.04     0.00   0.00   0.00
    22   1    -0.13  -0.08  -0.01     0.03  -0.01  -0.01     0.00   0.00   0.00
    23   6    -0.07  -0.06  -0.01    -0.04  -0.05  -0.01     0.00   0.00   0.00
    24   1    -0.09  -0.06   0.00     0.01  -0.05  -0.01     0.00   0.00   0.00
    25   8    -0.01   0.02  -0.02     0.05  -0.02   0.00     0.00   0.00   0.00
    26   6     0.01   0.04   0.07    -0.02   0.05  -0.05     0.00   0.00   0.00
    27   1    -0.03  -0.01  -0.02     0.03   0.12  -0.15     0.00   0.00   0.00
    28   7     0.33  -0.14   0.19     0.09   0.02   0.01     0.00   0.00   0.00
    29   6    -0.06   0.06   0.00     0.06  -0.08  -0.07     0.00   0.00   0.00
    30   8    -0.01   0.08  -0.14    -0.01  -0.04   0.09     0.00   0.00   0.00
    31   1     0.13  -0.24  -0.21    -0.20   0.66   0.44     0.00   0.00   0.00
    32   1    -0.05   0.01   0.02    -0.07  -0.16  -0.03     0.00   0.00   0.00
    33  17     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.05  -0.02   0.04     0.00   0.00   0.00     0.02   0.04   0.00
    35   1    -0.01  -0.07  -0.05     0.01   0.00   0.00     0.05   0.01  -0.02
    36   8     0.02   0.02   0.03     0.00   0.00   0.00    -0.02  -0.02   0.05
    37   1     0.02  -0.06   0.08     0.00   0.01  -0.01     0.50   0.42  -0.72
    38   1     0.01   0.01   0.10    -0.13   0.16  -0.19     0.00   0.00   0.00
    39   1     0.50  -0.06   0.18     0.14   0.06  -0.02    -0.01   0.00  -0.01
    40   1     0.43  -0.10   0.20     0.19   0.02   0.01     0.01  -0.01   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    661.5363               662.2748               707.0815
 Red. masses --      1.6057                 1.6349                 1.5887
 Frc consts  --      0.4140                 0.4225                 0.4680
 IR Inten    --     62.8307                38.9192               129.4014
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.01   0.02     0.01   0.00   0.00    -0.01   0.00  -0.02
     2   6    -0.02  -0.03   0.02    -0.01  -0.01   0.01     0.00  -0.01   0.00
     3   6    -0.02   0.01   0.03    -0.01   0.01   0.01     0.00   0.00   0.00
     4   1     0.00   0.03   0.01     0.00   0.01   0.01     0.00   0.01   0.00
     5   1    -0.02   0.04   0.05    -0.01   0.02   0.02    -0.01   0.01   0.00
     6   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     7   6    -0.03  -0.02  -0.01    -0.01  -0.01   0.00     0.00   0.00   0.00
     8   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.01   0.01   0.00
     9   1     0.00   0.00  -0.02     0.01   0.00  -0.01     0.01   0.01   0.00
    10   1    -0.05  -0.01  -0.03    -0.02   0.00  -0.02    -0.01   0.00  -0.01
    11   6     0.01   0.01   0.02     0.00   0.00   0.00     0.00  -0.01  -0.02
    12   8     0.00  -0.04  -0.04     0.00  -0.01  -0.01     0.00   0.02   0.01
    13   7     0.11   0.12  -0.05     0.05   0.05  -0.02     0.01   0.02   0.00
    14   1     0.30  -0.27   0.51     0.14  -0.12   0.22     0.05  -0.04   0.06
    15   1    -0.44  -0.10  -0.38    -0.17  -0.04  -0.16    -0.03  -0.01  -0.03
    16  29    -0.01  -0.02   0.00    -0.01   0.00   0.01    -0.01   0.00   0.01
    17   1     0.01  -0.01  -0.02     0.00   0.01   0.05    -0.01   0.00  -0.04
    18   1    -0.02   0.01   0.00     0.05  -0.03  -0.01    -0.01  -0.02   0.05
    19   1    -0.02   0.03  -0.02     0.05  -0.08   0.06    -0.03   0.03  -0.02
    20   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.01  -0.02   0.01
    21   6     0.02  -0.01  -0.01    -0.05   0.02   0.03     0.03  -0.02  -0.02
    22   1    -0.02  -0.01   0.00     0.05   0.03  -0.01    -0.05  -0.02  -0.01
    23   6     0.01   0.01   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    24   1     0.00   0.01   0.01     0.00  -0.03  -0.02    -0.03   0.00   0.01
    25   8    -0.01  -0.02  -0.02     0.02   0.05   0.06     0.00  -0.07  -0.02
    26   6     0.00   0.00   0.03    -0.01   0.01  -0.10     0.01   0.04   0.05
    27   1    -0.01  -0.02   0.04     0.02   0.04  -0.09     0.00  -0.03   0.06
    28   7    -0.03   0.01   0.03     0.04  -0.01  -0.07     0.04  -0.01  -0.12
    29   6    -0.01   0.00   0.01     0.00   0.00  -0.05    -0.05   0.07   0.07
    30   8     0.01   0.02  -0.03    -0.04  -0.05   0.09     0.02  -0.02  -0.05
    31   1    -0.14   0.14   0.12     0.41  -0.40  -0.34    -0.21   0.32   0.26
    32   1     0.02   0.04   0.02    -0.02  -0.07  -0.04     0.02   0.07   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.05  -0.04   0.04    -0.02  -0.02   0.02     0.01   0.00   0.00
    35   1     0.00   0.00   0.05    -0.01   0.00   0.01    -0.02   0.00  -0.01
    36   8    -0.02   0.02  -0.01     0.00   0.00   0.00     0.01  -0.02   0.00
    37   1    -0.09   0.05   0.04    -0.01   0.01   0.00     0.05  -0.03  -0.03
    38   1     0.04   0.00   0.04    -0.08   0.02  -0.13     0.04  -0.07   0.17
    39   1    -0.11   0.08  -0.17     0.19  -0.13   0.31     0.34  -0.14   0.41
    40   1     0.12  -0.16   0.01    -0.19   0.32  -0.02    -0.48   0.36  -0.08
                     40                     41                     42
                      A                      A                      A
 Frequencies --    729.8292               768.9043               771.9775
 Red. masses --      3.9036                 3.8687                 3.8784
 Frc consts  --      1.2251                 1.3476                 1.3618
 IR Inten    --    126.0239                19.3575               164.2494
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.15   0.04  -0.10     0.00  -0.11   0.07     0.00   0.05  -0.03
     2   6     0.00  -0.01   0.01     0.01   0.12  -0.09     0.00  -0.06   0.04
     3   6     0.01  -0.01  -0.02     0.03   0.00  -0.06    -0.01   0.00   0.03
     4   1    -0.01   0.00  -0.01     0.01  -0.13   0.00     0.00   0.06   0.00
     5   1    -0.01   0.01  -0.03     0.14  -0.21  -0.17    -0.07   0.10   0.08
     6   1     0.03  -0.01  -0.05    -0.11   0.01   0.17     0.05   0.00  -0.08
     7   6     0.03   0.02   0.03     0.07   0.06   0.06    -0.03  -0.03  -0.03
     8   1     0.05   0.05   0.02     0.09  -0.01   0.12    -0.04   0.00  -0.06
     9   1     0.09   0.07   0.04    -0.06  -0.07  -0.01     0.02   0.03   0.00
    10   1    -0.03   0.04  -0.03     0.21   0.04   0.21    -0.09  -0.02  -0.09
    11   6    -0.07  -0.10  -0.15    -0.20  -0.17   0.21     0.10   0.08  -0.10
    12   8    -0.03   0.19   0.12    -0.02   0.09  -0.08     0.01  -0.05   0.03
    13   7     0.01   0.13   0.13     0.02  -0.02  -0.06    -0.01   0.00   0.04
    14   1     0.26  -0.12   0.32     0.06  -0.06  -0.04    -0.04   0.04  -0.01
    15   1    -0.10  -0.01   0.00    -0.15   0.07  -0.06     0.09  -0.02   0.05
    16  29     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.01  -0.01
    17   1     0.00   0.00   0.00     0.03  -0.01  -0.01     0.06  -0.03  -0.03
    18   1     0.00   0.01  -0.01     0.00  -0.02   0.04    -0.01  -0.04   0.08
    19   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.01   0.01   0.01
    20   6     0.00   0.00   0.00     0.01  -0.02   0.02     0.02  -0.05   0.04
    21   6     0.00   0.00   0.00     0.02  -0.01  -0.02     0.04  -0.03  -0.04
    22   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.02   0.00   0.00
    23   6     0.00   0.00   0.00     0.02   0.02   0.00     0.04   0.04   0.00
    24   1     0.00   0.00   0.00     0.00   0.03   0.01     0.00   0.06   0.02
    25   8     0.00   0.01   0.00     0.08   0.02  -0.03     0.17   0.05  -0.07
    26   6     0.00  -0.01   0.00    -0.03   0.01  -0.01    -0.06   0.01  -0.03
    27   1     0.00   0.00   0.00     0.00  -0.04   0.05     0.01  -0.08   0.11
    28   7    -0.01   0.00   0.04    -0.02  -0.05   0.03    -0.06  -0.09   0.09
    29   6     0.01  -0.01  -0.02    -0.06   0.11  -0.02    -0.12   0.23  -0.05
    30   8     0.00   0.01   0.00    -0.05  -0.08   0.02    -0.10  -0.16   0.05
    31   1     0.03  -0.04  -0.04     0.20   0.26   0.02     0.44   0.52   0.03
    32   1     0.00   0.00   0.00     0.03   0.06   0.01     0.06   0.12   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.11   0.05  -0.03    -0.08   0.10  -0.01     0.04  -0.04   0.01
    35   1    -0.18   0.02  -0.10     0.14   0.03   0.12    -0.06  -0.02  -0.06
    36   8     0.12  -0.19  -0.04     0.07   0.05  -0.06    -0.04  -0.02   0.03
    37   1     0.38  -0.53  -0.08    -0.09  -0.36   0.34     0.04   0.17  -0.16
    38   1     0.00   0.02  -0.03     0.01  -0.06   0.06     0.02  -0.12   0.12
    39   1    -0.09   0.05  -0.13    -0.04  -0.04   0.00    -0.13  -0.05  -0.06
    40   1     0.14  -0.12   0.02     0.05  -0.05   0.04     0.16  -0.16   0.09
                     43                     44                     45
                      A                      A                      A
 Frequencies --    882.5270               886.3894               919.9920
 Red. masses --      2.3329                 2.4076                 2.7727
 Frc consts  --      1.0705                 1.1145                 1.3827
 IR Inten    --      1.7361                 2.8691                 9.6919
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.14  -0.11     0.01   0.00   0.00
     2   6     0.00   0.00   0.00     0.07  -0.08   0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.04   0.03   0.12     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.16   0.23   0.16     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.18   0.21   0.14     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.08  -0.02  -0.17     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.04  -0.08  -0.04     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.17   0.04  -0.20    -0.01   0.00   0.00
     9   1     0.00   0.00   0.00     0.19   0.17   0.11    -0.01   0.00   0.00
    10   1     0.00   0.00   0.00    -0.26   0.01  -0.23     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.09  -0.11   0.17     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.04   0.03  -0.03     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.02  -0.04  -0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.01    -0.08   0.02   0.02     0.00   0.00   0.01
    15   1     0.00   0.00   0.00     0.27  -0.20  -0.04    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.28  -0.01   0.21     0.00   0.00   0.00     0.13   0.08   0.10
    18   1     0.05   0.08  -0.25     0.00   0.00   0.00    -0.17   0.28  -0.36
    19   1     0.12  -0.21   0.16     0.00   0.00   0.00    -0.12   0.06  -0.13
    20   6    -0.04   0.08  -0.02     0.00   0.00   0.00     0.02   0.14  -0.12
    21   6    -0.03   0.04   0.09     0.00   0.00   0.00     0.12   0.01   0.13
    22   1     0.20   0.14   0.00     0.00   0.00   0.00    -0.03   0.05  -0.06
    23   6    -0.07  -0.05   0.02     0.00   0.00   0.00    -0.08  -0.15   0.02
    24   1    -0.01  -0.18  -0.10     0.00   0.00   0.00    -0.29  -0.38  -0.15
    25   8    -0.01  -0.06  -0.01     0.00   0.00   0.00     0.03   0.05  -0.01
    26   6     0.09  -0.11  -0.14     0.00   0.00   0.00     0.08   0.01   0.16
    27   1    -0.01   0.12  -0.32     0.00   0.00   0.01    -0.04  -0.09   0.02
    28   7     0.02   0.04   0.01     0.00   0.00   0.00    -0.01  -0.01  -0.01
    29   6    -0.07   0.15   0.13     0.00   0.00   0.00    -0.01  -0.05  -0.11
    30   8     0.04  -0.02  -0.04     0.00   0.00   0.00    -0.09  -0.01  -0.01
    31   1    -0.09  -0.01   0.06     0.01   0.00   0.00     0.25   0.16  -0.06
    32   1    -0.12  -0.29  -0.15     0.00   0.00   0.00    -0.03  -0.01  -0.10
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.00   0.00     0.37   0.06  -0.09     0.00   0.00   0.00
    35   1     0.00   0.01   0.00     0.15   0.27  -0.10     0.00   0.00   0.01
    36   8     0.00   0.00   0.00     0.02   0.02  -0.04     0.00   0.00   0.00
    37   1     0.00  -0.01   0.00    -0.06   0.01   0.05     0.00  -0.01   0.00
    38   1     0.24  -0.23   0.03     0.00   0.00   0.00     0.05   0.00   0.15
    39   1    -0.27  -0.07  -0.02     0.00   0.00   0.00    -0.01   0.00  -0.03
    40   1     0.22   0.14   0.05     0.00  -0.01   0.00    -0.34  -0.12  -0.06
                     46                     47                     48
                      A                      A                      A
 Frequencies --    925.4623               969.9608               972.8467
 Red. masses --      2.7872                 1.2545                 1.1393
 Frc consts  --      1.4065                 0.6954                 0.6353
 IR Inten    --      4.6715                 2.9408                 2.9523
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.21  -0.03   0.13    -0.05  -0.05  -0.02     0.00   0.00   0.00
     2   6     0.15   0.01  -0.01     0.04   0.01  -0.02     0.00   0.00   0.00
     3   6    -0.01   0.07   0.10    -0.03   0.06  -0.03     0.00   0.00   0.00
     4   1    -0.20   0.13   0.24     0.12  -0.23  -0.05     0.00   0.00   0.00
     5   1    -0.01  -0.04  -0.07     0.18  -0.19  -0.05     0.00   0.00   0.00
     6   1    -0.09   0.00   0.04    -0.18   0.15   0.41     0.00   0.00   0.00
     7   6    -0.07  -0.05  -0.15     0.02  -0.08  -0.03     0.00   0.00   0.00
     8   1    -0.40  -0.21  -0.22    -0.33   0.02  -0.28     0.00   0.00   0.00
     9   1    -0.21  -0.09  -0.02     0.21   0.23   0.28     0.00   0.00   0.00
    10   1     0.06   0.05   0.17    -0.18   0.13  -0.03     0.00   0.00   0.00
    11   6    -0.05   0.01  -0.09     0.02   0.01   0.01     0.00   0.00   0.00
    12   8    -0.11   0.04  -0.02     0.02  -0.01   0.01     0.00   0.00   0.00
    13   7    -0.03   0.02   0.02    -0.01   0.01   0.01     0.00   0.00   0.00
    14   1    -0.32   0.20   0.05     0.08  -0.04   0.00     0.00   0.00   0.00
    15   1    -0.17   0.07   0.00    -0.03   0.05   0.03     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.12   0.38  -0.15
    18   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.02  -0.14   0.39
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.36  -0.24
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.06  -0.05
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.26   0.37  -0.04
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.07
    24   1     0.01   0.01   0.00     0.00   0.00   0.00    -0.12  -0.30  -0.20
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.11   0.17
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    31   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.07  -0.20
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04  -0.05   0.02     0.09   0.22   0.34     0.00   0.00   0.00
    35   1     0.13  -0.03   0.20    -0.10  -0.09  -0.03     0.00   0.00   0.00
    36   8     0.02  -0.05  -0.01     0.00   0.01   0.01     0.00   0.00   0.00
    37   1     0.22  -0.27  -0.07    -0.05   0.06   0.02     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.02
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.02   0.00
    40   1     0.00   0.01   0.00     0.00   0.00   0.00     0.06   0.01   0.01
                     49                     50                     51
                      A                      A                      A
 Frequencies --    990.4158              1005.0339              1014.8365
 Red. masses --      1.7016                 1.5001                 1.9816
 Frc consts  --      0.9834                 0.8928                 1.2024
 IR Inten    --      2.7112                 5.9501                 4.0703
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.12   0.08   0.04     0.00   0.00   0.00     0.06   0.03   0.01
     2   6    -0.10  -0.06  -0.01     0.00   0.00   0.00    -0.02   0.02   0.06
     3   6    -0.08  -0.05  -0.05     0.00   0.00   0.00     0.05  -0.01  -0.06
     4   1     0.39  -0.20  -0.40     0.00   0.00   0.00    -0.03  -0.07   0.03
     5   1    -0.04   0.21   0.42     0.00   0.01   0.01     0.10  -0.16  -0.19
     6   1     0.12   0.13   0.14     0.00   0.00   0.00    -0.05  -0.04   0.01
     7   6     0.08   0.00   0.05     0.00   0.00   0.00    -0.06  -0.03   0.03
     8   1    -0.10   0.01  -0.05     0.00   0.00   0.00     0.18   0.13   0.05
     9   1     0.14   0.13   0.22     0.00   0.00   0.00     0.11   0.04  -0.07
    10   1     0.02   0.10   0.09     0.00   0.00   0.01    -0.22  -0.13  -0.31
    11   6    -0.03   0.00  -0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    12   8    -0.04   0.02  -0.01     0.00   0.00   0.00    -0.02   0.01  -0.01
    13   7     0.02  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.24   0.14   0.03     0.00   0.00   0.00    -0.10   0.06   0.02
    15   1     0.04  -0.09  -0.06     0.00   0.00   0.00     0.01  -0.03  -0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.03  -0.22   0.10    -0.08  -0.10   0.02
    18   1     0.00   0.00   0.00     0.17  -0.10   0.06     0.15  -0.15   0.17
    19   1     0.00   0.00   0.00     0.13   0.03   0.01     0.11   0.01   0.04
    20   6     0.00   0.00   0.00    -0.08   0.05  -0.07    -0.07  -0.01  -0.01
    21   6     0.00   0.00   0.00     0.01  -0.08   0.05    -0.10  -0.05  -0.01
    22   1     0.00   0.00   0.00    -0.17   0.08  -0.08     0.12   0.11   0.03
    23   6     0.00   0.00   0.00     0.11  -0.02   0.04     0.03   0.09   0.01
    24   1     0.01   0.00   0.00    -0.34  -0.18  -0.05     0.13   0.12   0.02
    25   8     0.00   0.00   0.00    -0.01  -0.01   0.01     0.02   0.03  -0.01
    26   6     0.00   0.00   0.00    -0.03   0.05  -0.04     0.11  -0.08   0.10
    27   1     0.00   0.00   0.00    -0.01   0.34  -0.35     0.00   0.28  -0.26
    28   7     0.00   0.00   0.00    -0.03  -0.03   0.00     0.03   0.04  -0.01
    29   6     0.00   0.00   0.00     0.00   0.01   0.02     0.00  -0.03  -0.05
    30   8     0.00   0.00   0.00     0.02   0.00   0.01    -0.05   0.00  -0.02
    31   1     0.00   0.00   0.00    -0.04  -0.03   0.01     0.13   0.09  -0.04
    32   1     0.00  -0.01   0.00     0.26   0.55   0.04    -0.01  -0.04   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.08   0.02   0.12     0.00   0.00   0.00    -0.02   0.08   0.16
    35   1     0.21   0.16   0.05     0.00   0.00   0.00     0.09   0.06   0.02
    36   8     0.01  -0.03  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    37   1     0.09  -0.12  -0.03     0.00   0.00   0.00     0.04  -0.05  -0.02
    38   1     0.00   0.00   0.00    -0.06   0.07  -0.07     0.27  -0.15   0.21
    39   1     0.00   0.00   0.00     0.06  -0.01   0.03    -0.09   0.01  -0.05
    40   1    -0.01   0.00   0.00     0.08  -0.01   0.02    -0.21  -0.05  -0.05
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1015.3599              1100.2139              1103.9614
 Red. masses --      1.7904                 2.4557                 4.4122
 Frc consts  --      1.0875                 1.7514                 3.1682
 IR Inten    --      0.8249               115.5803                55.9602
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.04  -0.01     0.03  -0.03  -0.04    -0.23   0.18   0.27
     2   6     0.03  -0.03  -0.09     0.00  -0.01  -0.01     0.02   0.10   0.10
     3   6    -0.07   0.01   0.08    -0.01   0.01   0.01     0.04  -0.05  -0.05
     4   1     0.03   0.10  -0.04    -0.01   0.00   0.01     0.06  -0.01  -0.09
     5   1    -0.14   0.21   0.25     0.00   0.00   0.01     0.01   0.01  -0.03
     6   1     0.06   0.05  -0.01    -0.01   0.01   0.02     0.11  -0.05  -0.14
     7   6     0.09   0.04  -0.04     0.00   0.00   0.01    -0.03  -0.02  -0.09
     8   1    -0.24  -0.18  -0.06     0.03   0.01   0.02    -0.21  -0.09  -0.13
     9   1    -0.15  -0.05   0.09     0.02   0.01   0.00    -0.13  -0.04   0.01
    10   1     0.30   0.17   0.42    -0.01  -0.01  -0.02     0.02   0.08   0.11
    11   6     0.02   0.00   0.00     0.00  -0.01   0.00     0.02   0.04  -0.03
    12   8     0.03  -0.01   0.01     0.00   0.00   0.00    -0.03   0.02   0.01
    13   7     0.00   0.00   0.00    -0.03   0.02   0.02     0.18  -0.17  -0.14
    14   1     0.15  -0.09  -0.02    -0.02   0.02   0.02     0.13  -0.13  -0.19
    15   1    -0.02   0.04   0.02    -0.01   0.02   0.02     0.04  -0.08  -0.13
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.05  -0.06   0.01     0.31   0.12  -0.01     0.08   0.03   0.00
    18   1     0.09  -0.10   0.11     0.15  -0.14   0.08     0.04  -0.04   0.02
    19   1     0.07   0.00   0.03     0.17  -0.15   0.19     0.04  -0.04   0.05
    20   6    -0.05  -0.01  -0.01    -0.06  -0.03   0.06    -0.02  -0.01   0.02
    21   6    -0.06  -0.03  -0.01     0.04   0.06  -0.07     0.01   0.02  -0.02
    22   1     0.08   0.07   0.02     0.10   0.04   0.02     0.02   0.01   0.00
    23   6     0.02   0.06   0.01    -0.07  -0.01   0.00    -0.02   0.00   0.00
    24   1     0.09   0.08   0.02     0.07  -0.05  -0.05     0.02  -0.01  -0.01
    25   8     0.01   0.02  -0.01    -0.02  -0.02   0.02    -0.01   0.00   0.00
    26   6     0.07  -0.05   0.07     0.13   0.19  -0.02     0.03   0.05   0.00
    27   1     0.00   0.18  -0.17     0.00   0.16  -0.25     0.00   0.04  -0.06
    28   7     0.02   0.03  -0.01    -0.13  -0.14   0.02    -0.03  -0.04   0.00
    29   6     0.00  -0.02  -0.03     0.01  -0.02  -0.01     0.00  -0.01  -0.01
    30   8    -0.03   0.00  -0.01     0.01   0.01   0.00     0.00   0.00   0.00
    31   1     0.09   0.06  -0.03     0.01   0.00   0.02     0.01   0.00   0.00
    32   1    -0.01  -0.04   0.00    -0.12  -0.23  -0.09    -0.03  -0.06  -0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02  -0.11  -0.22    -0.03  -0.03  -0.02     0.23   0.25   0.12
    35   1    -0.13  -0.09  -0.03     0.05  -0.03  -0.05    -0.28   0.23   0.37
    36   8     0.00   0.01   0.01     0.00   0.01   0.00     0.02  -0.07  -0.02
    37   1    -0.05   0.06   0.02     0.01   0.00   0.00    -0.03  -0.02  -0.01
    38   1     0.19  -0.10   0.14     0.42   0.29  -0.03     0.11   0.07   0.00
    39   1    -0.06   0.01  -0.04     0.28   0.02   0.05     0.07   0.00   0.02
    40   1    -0.14  -0.03  -0.03    -0.09  -0.28   0.00    -0.03  -0.07   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1137.8374              1157.8256              1187.1164
 Red. masses --      1.3005                 1.6305                 1.3326
 Frc consts  --      0.9920                 1.2878                 1.1064
 IR Inten    --     16.4514                41.3498               295.0886
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.07  -0.03     0.00   0.00   0.00     0.05  -0.04   0.03
     2   6     0.01  -0.09   0.05     0.00   0.00   0.00     0.01   0.06   0.02
     3   6     0.01   0.06  -0.03     0.00   0.00   0.00     0.00  -0.05   0.00
     4   1    -0.02  -0.13   0.06     0.00   0.00   0.00     0.05   0.03  -0.08
     5   1     0.15  -0.18  -0.12     0.00   0.00   0.00    -0.06   0.09   0.09
     6   1    -0.17   0.05   0.21     0.00   0.00   0.00     0.11  -0.02  -0.10
     7   6     0.01   0.05  -0.03     0.00   0.00   0.00    -0.01  -0.02  -0.02
     8   1    -0.01  -0.11   0.07     0.00   0.00   0.00    -0.02   0.02  -0.04
     9   1    -0.18  -0.12  -0.08     0.00   0.00   0.00     0.00   0.01   0.02
    10   1     0.18  -0.01   0.15     0.00   0.00   0.00    -0.05   0.04   0.02
    11   6    -0.02  -0.01   0.02     0.00   0.00   0.00     0.00  -0.01  -0.02
    12   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
    13   7    -0.01   0.02  -0.02     0.00   0.00   0.00    -0.10   0.04  -0.03
    14   1    -0.03  -0.04   0.15    -0.01   0.00   0.00     0.58  -0.43   0.02
    15   1     0.49  -0.34  -0.08    -0.01   0.00   0.00     0.48  -0.06   0.13
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.23   0.31  -0.14    -0.02  -0.01   0.00
    18   1     0.00   0.00   0.00     0.04  -0.12   0.20    -0.01   0.00   0.00
    19   1     0.00   0.00   0.00     0.06   0.04   0.03    -0.01   0.01  -0.01
    20   6     0.00   0.00   0.00    -0.02  -0.06   0.04     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.02   0.16   0.00     0.00   0.00   0.01
    22   1     0.00   0.00   0.00    -0.28  -0.19  -0.07     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.03  -0.09  -0.04     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.20  -0.04   0.04     0.00   0.01   0.00
    25   8     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.12   0.02  -0.01     0.01   0.00   0.00
    27   1     0.00   0.00   0.00     0.02   0.13   0.01     0.00   0.00   0.01
    28   7     0.00   0.00   0.00     0.03  -0.02   0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.06   0.04  -0.01     0.01   0.01   0.00
    32   1     0.00   0.00   0.00     0.09   0.20   0.08     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.30  -0.22   0.17     0.00   0.00   0.00     0.06   0.11   0.06
    35   1    -0.31   0.01   0.19     0.00   0.00   0.00     0.15   0.17   0.22
    36   8     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.02   0.02   0.01
    37   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.09  -0.10  -0.01
    38   1     0.00   0.01  -0.01    -0.21  -0.09   0.00     0.00   0.01  -0.01
    39   1     0.00   0.00   0.00    -0.57  -0.23  -0.08    -0.01   0.00   0.00
    40   1     0.00  -0.01   0.00    -0.17   0.07   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1190.3447              1192.8027              1221.4218
 Red. masses --      2.1194                 2.4232                 1.2593
 Frc consts  --      1.7694                 2.0313                 1.1069
 IR Inten    --      9.2417                58.8850               218.0588
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.04   0.08   0.20     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00  -0.10  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.18  -0.06  -0.23     0.00   0.00   0.01     0.00   0.00   0.00
     5   1    -0.04   0.09   0.18     0.00  -0.01  -0.01     0.00   0.00   0.00
     6   1     0.22  -0.02  -0.15    -0.01   0.00   0.01     0.00   0.00   0.00
     7   6    -0.04   0.04  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.17  -0.18  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.31  -0.16  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.14   0.03   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    11   6    -0.03  -0.05   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.03   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.02   0.03     0.01   0.00   0.00     0.00   0.00   0.00
    14   1    -0.10   0.10   0.00    -0.04   0.03   0.00     0.00   0.00   0.00
    15   1    -0.17   0.09   0.01    -0.03   0.00  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.45  -0.26   0.11     0.03  -0.09   0.02
    18   1     0.00   0.00   0.00    -0.19   0.12   0.01    -0.05   0.06  -0.06
    19   1     0.00   0.00   0.00    -0.21   0.28  -0.32    -0.05  -0.03  -0.01
    20   6     0.00   0.00   0.00     0.07   0.00  -0.10     0.02   0.01   0.01
    21   6     0.00   0.00   0.00    -0.11  -0.09   0.14    -0.02  -0.04  -0.02
    22   1     0.00   0.00   0.00     0.06  -0.01   0.05     0.07   0.10   0.00
    23   6     0.00   0.00   0.00     0.00   0.07  -0.01     0.00   0.01   0.03
    24   1     0.00   0.00   0.00     0.13   0.18   0.07     0.01  -0.04  -0.03
    25   8     0.00   0.00   0.00    -0.06  -0.05   0.02     0.01   0.00   0.00
    26   6     0.00   0.00   0.00     0.18   0.10  -0.05    -0.03   0.02  -0.06
    27   1     0.00   0.00   0.00     0.02  -0.11   0.28     0.02  -0.03   0.00
    28   7     0.00   0.00   0.00    -0.05  -0.08   0.00     0.09  -0.01   0.06
    29   6     0.00   0.00   0.00    -0.01   0.06   0.00    -0.01   0.03   0.02
    30   8     0.00   0.00   0.00     0.02   0.00  -0.01     0.02  -0.01   0.01
    31   1     0.00   0.00   0.00     0.15   0.08  -0.01    -0.09  -0.07   0.02
    32   1     0.00   0.00   0.00    -0.04  -0.07   0.08     0.01   0.01  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.19   0.45     0.00  -0.01  -0.01     0.00   0.00   0.00
    35   1    -0.10  -0.25  -0.30    -0.01  -0.01  -0.01     0.00   0.00   0.00
    36   8     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.02   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.05   0.17  -0.15     0.05   0.27  -0.27
    39   1     0.00   0.00   0.00    -0.13  -0.15   0.06    -0.21   0.04  -0.26
    40   1     0.00   0.00   0.00     0.13   0.03   0.04    -0.75  -0.29  -0.08
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1231.9852              1233.0647              1261.7345
 Red. masses --      1.7801                 1.7086                 2.0042
 Frc consts  --      1.5919                 1.5306                 1.8798
 IR Inten    --     24.0008                15.8032               242.1694
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.02     0.00   0.00   0.00    -0.04   0.01   0.00
     2   6     0.18  -0.01  -0.04     0.00   0.00   0.00     0.04  -0.04   0.01
     3   6    -0.12   0.01  -0.03     0.00   0.00   0.00    -0.02   0.02  -0.02
     4   1     0.21  -0.14  -0.24     0.00   0.00   0.00     0.04  -0.07  -0.04
     5   1     0.02   0.09   0.33     0.00   0.00   0.00     0.05  -0.03   0.03
     6   1     0.03   0.22   0.29     0.00   0.00   0.00    -0.04   0.06   0.11
     7   6    -0.10   0.04   0.04     0.00   0.00   0.00    -0.02   0.02   0.00
     8   1     0.30   0.10   0.20     0.00   0.00   0.00     0.06  -0.01   0.07
     9   1    -0.06  -0.12  -0.33     0.00   0.00   0.00    -0.05  -0.04  -0.08
    10   1    -0.05  -0.22  -0.24     0.00   0.00   0.00     0.04  -0.05  -0.02
    11   6     0.00   0.03   0.02     0.00   0.00   0.00     0.01  -0.10  -0.07
    12   8    -0.02   0.01  -0.01     0.00   0.00   0.00     0.09  -0.05   0.03
    13   7    -0.01  -0.01   0.00     0.00   0.00   0.00     0.04  -0.02   0.01
    14   1     0.05  -0.04  -0.01     0.00   0.00   0.00    -0.08   0.07  -0.03
    15   1     0.01   0.01   0.02     0.00   0.00   0.00    -0.13   0.03  -0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.25  -0.01   0.19     0.01   0.00   0.00
    18   1     0.00   0.00   0.00     0.09  -0.18   0.27     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.08   0.28  -0.17     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.06  -0.05  -0.08     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.11   0.02   0.13     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.07  -0.35   0.07     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.04   0.01  -0.11     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.21   0.28   0.11     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.03   0.02  -0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.03  -0.02   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.30  -0.09     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.02   0.01   0.03     0.00   0.00   0.00
    30   8     0.00   0.00   0.00    -0.02  -0.01  -0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.13  -0.09   0.02     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.12  -0.22   0.16     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.30   0.02  -0.12     0.00   0.00   0.00     0.16   0.01  -0.05
    35   1    -0.21  -0.13   0.07     0.00   0.00   0.00     0.05   0.20   0.16
    36   8     0.03  -0.04  -0.01     0.00   0.00   0.00    -0.13   0.15   0.01
    37   1    -0.09   0.10   0.01     0.00   0.00   0.00     0.53  -0.68  -0.08
    38   1     0.00   0.00   0.00    -0.21   0.12  -0.19     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.09   0.08  -0.04    -0.01   0.00   0.00
    40   1    -0.01   0.00   0.00    -0.13  -0.09  -0.02    -0.01   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1267.9326              1281.3634              1299.4083
 Red. masses --      1.7069                 1.6780                 1.3597
 Frc consts  --      1.6168                 1.6233                 1.3526
 IR Inten    --     57.4565               132.5795                 2.4453
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.05   0.02
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.11  -0.07
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.05   0.03
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.14  -0.05
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12   0.11   0.05
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.13  -0.04  -0.14
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.04   0.03
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.10  -0.08
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14   0.05   0.02
    10   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12   0.00  -0.10
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.01   0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.04  -0.01
    14   1     0.01   0.00  -0.01    -0.01   0.01   0.01    -0.33   0.17   0.21
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.30  -0.30  -0.14
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.18   0.18  -0.05     0.13   0.15   0.02    -0.01   0.00   0.00
    18   1    -0.07   0.04   0.04    -0.01  -0.02   0.07     0.00   0.00   0.00
    19   1    -0.07   0.00  -0.04    -0.01   0.01  -0.01     0.00   0.00   0.00
    20   6     0.03  -0.01   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    21   6    -0.10   0.08   0.03    -0.03   0.05   0.03     0.00   0.00   0.00
    22   1    -0.17  -0.06  -0.06    -0.12  -0.11  -0.02     0.00   0.00   0.00
    23   6     0.05  -0.04  -0.01     0.03  -0.02  -0.03     0.00   0.00   0.00
    24   1    -0.16  -0.01   0.04    -0.06   0.04   0.04     0.00   0.00   0.00
    25   8     0.09   0.05  -0.01    -0.13  -0.06   0.00     0.00   0.00   0.00
    26   6     0.06  -0.10  -0.03    -0.04  -0.09  -0.01     0.00   0.00   0.00
    27   1     0.00  -0.10   0.13     0.00   0.00   0.03     0.00   0.00   0.00
    28   7    -0.05   0.01   0.00    -0.01   0.03   0.02     0.00   0.00   0.00
    29   6    -0.04  -0.01   0.06     0.02   0.05  -0.03     0.00   0.00   0.00
    30   8    -0.05  -0.02  -0.02     0.09   0.02   0.03     0.00   0.00   0.00
    31   1    -0.34  -0.22   0.05     0.64   0.40  -0.13    -0.01  -0.01   0.00
    32   1     0.10   0.18   0.07     0.04   0.07   0.08     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12   0.08   0.00
    35   1     0.01   0.01   0.00    -0.01  -0.01   0.00    -0.52  -0.32   0.15
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02   0.00
    37   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.09  -0.13  -0.02
    38   1     0.40   0.18  -0.20     0.19   0.01  -0.05     0.00   0.00   0.00
    39   1     0.49   0.23   0.04     0.36   0.22  -0.03     0.00   0.00   0.00
    40   1    -0.01  -0.20  -0.03    -0.15  -0.19  -0.03     0.01   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1341.6655              1370.2075              1393.9858
 Red. masses --      1.3970                 1.4403                 1.4137
 Frc consts  --      1.4816                 1.5932                 1.6185
 IR Inten    --     13.6663                 5.8221                 0.5385
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.07   0.12   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.02   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.03   0.01   0.02     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.01   0.02   0.03     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.02   0.01   0.05     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.01  -0.04   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.01   0.06  -0.06     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.06   0.03   0.07     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.10   0.05  -0.01     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.02   0.05   0.08     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.02  -0.01  -0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.03  -0.04   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.31  -0.19  -0.17     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.20   0.26   0.14    -0.01   0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.35   0.01  -0.21     0.00   0.00   0.00     0.19   0.79  -0.34
    18   1     0.09  -0.02  -0.09     0.00   0.00   0.00     0.01   0.08  -0.19
    19   1     0.05  -0.07   0.09     0.00   0.00   0.00    -0.05  -0.06   0.06
    20   6    -0.03   0.02   0.03     0.00   0.00   0.00    -0.01   0.05   0.04
    21   6     0.06  -0.03  -0.05     0.00   0.00   0.00    -0.04  -0.15   0.06
    22   1     0.06   0.06   0.03     0.00   0.00   0.00     0.02  -0.10   0.00
    23   6    -0.02   0.02   0.04     0.00   0.00   0.00     0.02   0.01  -0.06
    24   1     0.03  -0.09  -0.08     0.00   0.00   0.00     0.07   0.16   0.08
    25   8     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.01
    26   6     0.09  -0.07   0.05     0.00   0.00   0.00     0.00   0.02   0.00
    27   1    -0.02  -0.01  -0.14     0.00   0.00   0.00    -0.01  -0.03  -0.18
    28   7    -0.03   0.02  -0.01     0.00   0.00   0.00     0.01  -0.01   0.00
    29   6    -0.03   0.02   0.06     0.00   0.00   0.00     0.00   0.01  -0.01
    30   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.17   0.10  -0.05     0.00   0.00   0.00    -0.04  -0.03   0.01
    32   1    -0.05  -0.10  -0.09     0.00   0.00   0.00     0.03   0.09   0.15
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.00   0.00    -0.30  -0.25  -0.16    -0.02  -0.01   0.00
    35   1     0.01   0.00   0.00    -0.37  -0.35  -0.21    -0.01   0.01   0.02
    36   8     0.00   0.00   0.00    -0.02  -0.02  -0.03     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.21  -0.31  -0.07    -0.01   0.01   0.00
    38   1    -0.57   0.26  -0.47     0.00   0.00   0.00    -0.02   0.06  -0.03
    39   1     0.17   0.07   0.06     0.00   0.00   0.00    -0.06  -0.04   0.00
    40   1     0.05  -0.07  -0.01     0.00   0.00   0.00     0.02   0.04   0.01
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1395.6969              1410.5461              1433.8211
 Red. masses --      1.3486                 1.3860                 1.3134
 Frc consts  --      1.5478                 1.6248                 1.5909
 IR Inten    --     21.5125                 4.4510                12.2779
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01  -0.09     0.01   0.04   0.00     0.00   0.00   0.00
     2   6     0.05   0.05   0.00     0.01  -0.07  -0.14     0.00   0.00   0.00
     3   6    -0.01  -0.02   0.01     0.03  -0.04   0.04     0.00   0.00   0.00
     4   1     0.02   0.07  -0.05    -0.11   0.16   0.10     0.00   0.00   0.00
     5   1    -0.03   0.02   0.04    -0.15   0.15   0.02     0.00   0.00   0.00
     6   1     0.08   0.03   0.01    -0.01  -0.07  -0.02     0.00   0.00   0.00
     7   6     0.00  -0.03   0.02    -0.03   0.04   0.01     0.00   0.00   0.00
     8   1    -0.04   0.06  -0.08     0.13   0.01   0.11     0.00   0.00   0.00
     9   1     0.06   0.00   0.00     0.02   0.02  -0.09     0.00   0.00   0.00
    10   1    -0.08   0.01  -0.05     0.13  -0.08   0.04     0.00   0.00   0.00
    11   6     0.00  -0.07  -0.05     0.00   0.03   0.02     0.00   0.00   0.00
    12   8    -0.02   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.03  -0.04   0.04     0.00  -0.02   0.01     0.00   0.00   0.00
    14   1     0.06   0.00  -0.12     0.07  -0.04  -0.07     0.00   0.00   0.00
    15   1    -0.26   0.15   0.06    -0.10   0.09   0.05     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.03   0.01     0.00   0.00   0.00     0.59  -0.07   0.21
    18   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.07   0.03   0.06
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.13  -0.04  -0.05
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.00   0.00
    21   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.10  -0.01  -0.05
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.05  -0.07
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.01   0.00
    24   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.04   0.05   0.06
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.02   0.01
    27   1     0.00   0.00   0.01     0.00   0.00   0.00     0.02  -0.06   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02   0.02
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03  -0.03
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10  -0.07   0.03
    32   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.04   0.04  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.44  -0.24   0.05    -0.10   0.33   0.80     0.02   0.01  -0.01
    35   1    -0.19   0.38   0.55    -0.06   0.04   0.05    -0.02   0.00   0.02
    36   8     0.01   0.03   0.03    -0.01  -0.01  -0.01     0.00   0.00   0.00
    37   1    -0.14   0.23   0.04     0.06  -0.09  -0.02     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.60  -0.25   0.05
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.18   0.11   0.02
    40   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.14  -0.01
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1436.6132              1444.6123              1461.2104
 Red. masses --      1.3479                 1.4031                 1.2563
 Frc consts  --      1.6390                 1.7253                 1.5805
 IR Inten    --     25.6780                33.4423                13.5313
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10   0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.11  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.03   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.02  -0.07   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.03   0.04  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.14  -0.06   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.01   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.05  -0.06   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.08   0.01   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.02   0.05   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    11   6    -0.01  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.07  -0.04  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.12   0.11   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03   0.00  -0.01     0.49  -0.07   0.19    -0.02  -0.08   0.04
    18   1     0.00   0.00   0.00    -0.05   0.01   0.06    -0.11   0.07  -0.29
    19   1     0.01   0.00   0.00    -0.05  -0.02  -0.02    -0.12   0.32  -0.16
    20   6     0.00   0.00   0.00     0.02  -0.01  -0.01     0.01  -0.06   0.06
    21   6     0.01   0.00   0.00    -0.07   0.01  -0.03     0.01   0.03  -0.01
    22   1     0.00   0.00   0.00    -0.06   0.01  -0.03     0.33   0.33  -0.10
    23   6     0.00   0.00   0.00     0.02  -0.01  -0.01    -0.06  -0.09  -0.01
    24   1     0.00   0.00   0.00    -0.07   0.03   0.03     0.29   0.24   0.23
    25   8     0.00   0.00   0.00     0.01   0.03  -0.04     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.02  -0.01   0.09     0.00  -0.02   0.01
    27   1     0.00   0.00   0.00     0.01  -0.03   0.05     0.07   0.18  -0.26
    28   7     0.00   0.00   0.00     0.02  -0.02  -0.05    -0.01   0.00   0.00
    29   6     0.00   0.00   0.00    -0.04  -0.05   0.09     0.00   0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.21   0.14  -0.07     0.01   0.01   0.00
    32   1     0.00   0.00   0.00     0.03   0.02   0.02     0.09   0.43   0.06
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.57   0.31  -0.17     0.01   0.01  -0.01     0.00   0.00   0.00
    35   1    -0.50  -0.10   0.36    -0.01   0.00   0.02     0.00   0.00   0.00
    36   8     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.07   0.12   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.02   0.00   0.01     0.15   0.50  -0.33     0.00   0.03  -0.03
    39   1     0.00   0.00   0.00    -0.27  -0.20   0.03     0.03   0.01   0.02
    40   1     0.00   0.00   0.00     0.21   0.23   0.02     0.03   0.01   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1466.3986              1478.7094              1482.5160
 Red. masses --      1.2592                 1.2376                 1.2261
 Frc consts  --      1.5953                 1.5944                 1.5877
 IR Inten    --      3.4236                 9.2832                 9.9583
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.02   0.00
     2   6     0.01   0.02   0.03     0.00   0.00   0.00    -0.01   0.00   0.01
     3   6     0.04  -0.04  -0.07     0.00   0.00   0.00     0.06  -0.05  -0.07
     4   1    -0.28   0.16   0.14     0.00   0.00   0.00    -0.30   0.17   0.16
     5   1    -0.08   0.26   0.21     0.00   0.00   0.00    -0.14   0.34   0.20
     6   1    -0.11   0.07   0.39     0.00   0.00   0.00    -0.19   0.03   0.43
     7   6    -0.07  -0.04  -0.07     0.00   0.00   0.00     0.07   0.03   0.05
     8   1     0.35   0.04   0.12     0.00   0.00   0.00    -0.29  -0.04  -0.11
     9   1     0.27   0.33   0.20     0.00   0.00   0.00    -0.28  -0.29  -0.11
    10   1     0.23  -0.01   0.36     0.00   0.00   0.00    -0.24   0.06  -0.30
    11   6     0.00  -0.02  -0.01     0.00   0.00   0.00     0.00   0.02   0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.04   0.04   0.01     0.00   0.00   0.00    -0.01   0.00   0.02
    15   1     0.02  -0.05  -0.03     0.00   0.00   0.00     0.02  -0.02  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.15   0.11  -0.37     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.24   0.39  -0.21     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.03  -0.06   0.09     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.28  -0.21   0.05     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.05   0.06   0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.22  -0.18  -0.17     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.10   0.19  -0.39     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.01  -0.03   0.02     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.04   0.03  -0.01     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.06  -0.32  -0.08     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02  -0.06  -0.10     0.00   0.00   0.00     0.03   0.00  -0.03
    35   1     0.03  -0.01  -0.03     0.00   0.00   0.00     0.06   0.05   0.02
    36   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    37   1    -0.02   0.04   0.01     0.00   0.00   0.00     0.02  -0.03   0.00
    38   1     0.00   0.00   0.00     0.03  -0.05   0.06     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.03   0.02  -0.01     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1513.9421              1517.2890              1527.4161
 Red. masses --      2.6697                 2.6812                 1.0448
 Frc consts  --      3.6052                 3.6368                 1.4362
 IR Inten    --    111.8313               203.7344                 1.8984
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.12  -0.12    -0.01  -0.04  -0.04     0.00   0.00   0.01
     2   6    -0.01   0.02   0.04     0.00   0.01   0.01     0.00   0.00  -0.01
     3   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.02  -0.03   0.01
     4   1     0.03  -0.15   0.03     0.01  -0.06   0.01    -0.04   0.38  -0.11
     5   1     0.03   0.01   0.07     0.01   0.00   0.02     0.08  -0.22  -0.14
     6   1    -0.04  -0.05  -0.11    -0.02  -0.02  -0.04     0.32   0.23   0.17
     7   6     0.00   0.00  -0.03     0.00   0.00  -0.01     0.02   0.02  -0.03
     8   1     0.06  -0.11   0.08     0.02  -0.04   0.03     0.10  -0.38   0.30
     9   1    -0.01   0.08   0.15    -0.01   0.03   0.06    -0.22   0.09   0.44
    10   1     0.04   0.00   0.03     0.01   0.00   0.01    -0.12  -0.04  -0.26
    11   6     0.02   0.25   0.15     0.01   0.08   0.05     0.00   0.00   0.00
    12   8     0.00  -0.03  -0.02     0.00  -0.01  -0.01     0.00   0.00   0.00
    13   7     0.02   0.00   0.03     0.01   0.00   0.01     0.00   0.00   0.00
    14   1    -0.08   0.09  -0.04    -0.03   0.03  -0.01     0.01   0.00  -0.01
    15   1    -0.07  -0.07  -0.06    -0.04  -0.02  -0.02     0.00  -0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03   0.01  -0.01     0.06  -0.02   0.02     0.00   0.00   0.00
    18   1    -0.02   0.01   0.04     0.05  -0.03  -0.12     0.00   0.00   0.00
    19   1    -0.02  -0.04   0.00     0.09   0.12  -0.01     0.00   0.00   0.00
    20   6     0.01   0.00   0.00    -0.02  -0.01   0.01     0.00   0.00   0.00
    21   6     0.00  -0.01   0.01     0.01   0.02  -0.01     0.00   0.00   0.00
    22   1     0.11   0.00   0.03    -0.32   0.02  -0.08     0.00   0.00   0.00
    23   6    -0.01   0.00  -0.01     0.02   0.00   0.03     0.00   0.00   0.00
    24   1    -0.02   0.00   0.00     0.06   0.01   0.01     0.00   0.00   0.00
    25   8     0.01   0.03  -0.03    -0.03  -0.08   0.08     0.00   0.00   0.00
    26   6     0.01   0.03  -0.04    -0.02  -0.08   0.12     0.00   0.00   0.00
    27   1     0.00  -0.01   0.01    -0.01   0.03  -0.01     0.00   0.00   0.00
    28   7     0.00   0.00   0.01     0.01  -0.01  -0.03     0.00   0.00   0.00
    29   6    -0.03  -0.07   0.07     0.09   0.21  -0.20     0.00   0.00   0.00
    30   8     0.01   0.01  -0.01    -0.01  -0.02   0.02     0.00   0.00   0.00
    31   1     0.13   0.09  -0.04    -0.36  -0.27   0.12     0.00   0.00   0.00
    32   1     0.00   0.04   0.10     0.00  -0.11  -0.31     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.07   0.00  -0.10     0.02   0.00  -0.03    -0.01   0.00   0.00
    35   1     0.02   0.42   0.49     0.01   0.14   0.16    -0.01  -0.01  -0.01
    36   8    -0.01  -0.08  -0.06     0.00  -0.03  -0.02     0.00   0.00   0.00
    37   1     0.23  -0.38  -0.08     0.08  -0.13  -0.03     0.00  -0.01   0.00
    38   1    -0.05  -0.13   0.09     0.17   0.37  -0.25     0.00   0.00   0.00
    39   1     0.03   0.03  -0.02    -0.10  -0.10   0.05     0.00   0.00   0.00
    40   1    -0.05  -0.03   0.00     0.14   0.09   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1537.3411              1543.4345              1544.8385
 Red. masses --      1.0861                 1.0446                 1.0639
 Frc consts  --      1.5123                 1.4662                 1.4959
 IR Inten    --      3.8923                 9.2771                 0.7859
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02  -0.02  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03   0.00  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.26   0.02   0.19     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.33  -0.22   0.27     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.35   0.18  -0.08     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.01  -0.03   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.24   0.33  -0.11     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.19  -0.18  -0.04     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.20   0.38   0.22     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.03   0.03  -0.01     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.01  -0.02  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.03  -0.02     0.00   0.00   0.00    -0.02   0.08  -0.04
    18   1     0.18  -0.05  -0.30     0.00   0.00   0.00    -0.34   0.15   0.11
    19   1     0.38   0.24   0.04     0.00   0.00   0.00     0.00  -0.21   0.07
    20   6    -0.03  -0.01   0.00     0.00   0.00   0.00     0.02  -0.01  -0.02
    21   6     0.00  -0.02   0.01     0.00   0.00   0.00     0.01  -0.02   0.02
    22   1    -0.31   0.35  -0.27     0.00   0.00   0.00    -0.34  -0.08  -0.03
    23   6     0.03  -0.02   0.01     0.00   0.00   0.00    -0.01   0.00   0.04
    24   1    -0.11   0.28   0.30     0.00   0.00   0.00     0.47   0.00  -0.04
    25   8     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.01  -0.01
    26   6     0.00   0.02  -0.02     0.00   0.00   0.00     0.00   0.01  -0.01
    27   1    -0.05  -0.04   0.26     0.00   0.00   0.00     0.06   0.31   0.06
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01  -0.03   0.03     0.00   0.00   0.00    -0.01  -0.02   0.03
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.06   0.04  -0.02     0.00   0.00   0.00     0.06   0.04  -0.02
    32   1    -0.03  -0.24  -0.22     0.00   0.00   0.00     0.07   0.15  -0.55
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.05   0.06   0.07     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.01   0.01   0.02     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.02  -0.05   0.04     0.00   0.00   0.00     0.01  -0.03   0.03
    39   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.03   0.02  -0.02
    40   1    -0.04  -0.02   0.00     0.00   0.00   0.00     0.00   0.03   0.01
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1549.6871              1553.3374              1559.0623
 Red. masses --      1.0827                 1.0635                 1.0534
 Frc consts  --      1.5319                 1.5119                 1.5086
 IR Inten    --      8.4738                 6.4441                34.1143
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.01   0.01
     2   6     0.05   0.01  -0.02     0.00   0.00   0.00    -0.01   0.02  -0.02
     3   6     0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.02  -0.03
     4   1     0.11  -0.35   0.04     0.00   0.00   0.00    -0.27  -0.33   0.33
     5   1    -0.12   0.22   0.09     0.00   0.00   0.00     0.28  -0.01   0.46
     6   1    -0.31  -0.23  -0.18     0.00   0.00   0.00     0.11  -0.02  -0.26
     7   6     0.01  -0.02  -0.04     0.00   0.00   0.00     0.00   0.03   0.01
     8   1     0.34  -0.06   0.19     0.00   0.00   0.00    -0.20  -0.30   0.11
     9   1    -0.33  -0.04   0.38     0.00   0.00   0.00     0.12   0.14   0.08
    10   1    -0.30   0.27  -0.07     0.00   0.00   0.00     0.13  -0.29  -0.22
    11   6     0.00  -0.02  -0.02     0.00   0.00   0.00     0.00  -0.02  -0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.02   0.02  -0.01     0.00   0.00   0.00     0.02  -0.02   0.01
    15   1     0.01  -0.04  -0.02     0.00   0.00   0.00     0.01   0.02   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.10   0.01   0.01     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.14   0.10  -0.36     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.50   0.15   0.11     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.02  -0.04  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.04  -0.01  -0.02     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.20  -0.24   0.18     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.03  -0.21  -0.22     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.01   0.28   0.42     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.02  -0.01   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.03   0.16   0.17     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.11  -0.04   0.06     0.00   0.00   0.00    -0.06   0.02   0.02
    35   1     0.04  -0.02  -0.05     0.00   0.00   0.00    -0.04  -0.03  -0.01
    36   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.01   0.01
    37   1    -0.02   0.03   0.01     0.00   0.00   0.00    -0.02   0.03   0.00
    38   1     0.00   0.00   0.00    -0.05   0.00  -0.02     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.04   0.02   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1565.1337              1708.3993              1711.0574
 Red. masses --      1.0537                 1.0926                 1.1020
 Frc consts  --      1.5208                 1.8789                 1.9008
 IR Inten    --     26.1274               109.6594                85.1739
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.00  -0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.04   0.00   0.02    -0.01   0.00   0.00
     9   1     0.00   0.00   0.00    -0.02   0.00   0.03     0.01   0.00  -0.01
    10   1     0.00   0.00   0.00    -0.01   0.02   0.01     0.00  -0.01   0.00
    11   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.01   0.00   0.00
    12   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.01  -0.03  -0.06     0.00   0.01   0.02
    14   1     0.00   0.00   0.00    -0.25  -0.13   0.61     0.07   0.04  -0.17
    15   1     0.00   0.00   0.00     0.16   0.53   0.39    -0.05  -0.15  -0.11
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.06   0.00   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.47  -0.21  -0.13     0.01  -0.01   0.00     0.05  -0.02   0.00
    19   1     0.00   0.28  -0.10     0.00   0.00   0.00     0.00   0.01   0.00
    20   6    -0.02   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.03   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.08  -0.24   0.11     0.00   0.00   0.00     0.01   0.00   0.00
    23   6    -0.02   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.37  -0.15  -0.18     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.02  -0.01   0.01
    27   1    -0.09  -0.45  -0.05     0.00  -0.01   0.00    -0.01  -0.04  -0.01
    28   7     0.00   0.00   0.00     0.00  -0.02   0.01    -0.01  -0.06   0.03
    29   6    -0.01  -0.02   0.02     0.02   0.00   0.01     0.03   0.01   0.01
    30   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.02   0.00  -0.01
    31   1     0.03   0.02  -0.01     0.01   0.01   0.00     0.01   0.01   0.00
    32   1     0.07   0.26  -0.25     0.00   0.00   0.00     0.00   0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.05   0.03     0.00  -0.02  -0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.02  -0.02   0.03    -0.01  -0.01   0.00    -0.03  -0.01   0.00
    39   1    -0.03  -0.02   0.02     0.04   0.09  -0.16     0.14   0.34  -0.57
    40   1    -0.02  -0.04  -0.01    -0.03   0.18   0.04    -0.11   0.65   0.14
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1778.0372              1812.1082              3112.5617
 Red. masses --      8.5471                 9.2889                 1.0453
 Frc consts  --     15.9203                17.9715                 5.9666
 IR Inten    --   1125.3670               568.0538                16.0640
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.01    -0.05   0.00  -0.05     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02  -0.01   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00  -0.01   0.01    -0.01  -0.02   0.02     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01   0.00   0.01     0.02   0.01   0.03     0.00   0.00   0.00
    11   6     0.14  -0.05   0.05     0.61  -0.24   0.22     0.00   0.00   0.00
    12   8    -0.08   0.03  -0.03    -0.36   0.15  -0.12     0.00   0.00   0.00
    13   7     0.01   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    14   1     0.00   0.01  -0.02    -0.13   0.01   0.17     0.00   0.00   0.00
    15   1    -0.05  -0.01  -0.02     0.04   0.12   0.09     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.00   0.00     0.00   0.00   0.00     0.08  -0.13  -0.26
    18   1    -0.02   0.01   0.00     0.00   0.00   0.00    -0.17  -0.35  -0.07
    19   1     0.01  -0.01   0.00     0.00   0.00   0.00    -0.23   0.28   0.63
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.05
    21   6    -0.01   0.00  -0.01     0.00   0.00   0.00    -0.01   0.01   0.02
    22   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.04  -0.07  -0.14
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    24   1    -0.05  -0.02  -0.01     0.01   0.00   0.00     0.01  -0.06   0.07
    25   8    -0.07  -0.03  -0.01     0.02   0.01   0.00     0.00   0.00   0.00
    26   6    -0.05   0.03  -0.06     0.01  -0.01   0.01     0.00  -0.01  -0.01
    27   1     0.00   0.00   0.02     0.00   0.00   0.00     0.39  -0.06   0.02
    28   7     0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.59   0.10   0.27    -0.15  -0.03  -0.06     0.00   0.00   0.00
    30   8    -0.35  -0.06  -0.16     0.09   0.02   0.04     0.00   0.00   0.00
    31   1     0.34   0.23  -0.08    -0.08  -0.05   0.02     0.00   0.00   0.00
    32   1     0.00   0.00   0.03     0.00   0.00  -0.01    -0.14   0.04  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.01   0.00     0.06   0.02  -0.01     0.00   0.00   0.00
    35   1    -0.03  -0.03  -0.03    -0.15  -0.12  -0.09     0.00   0.00   0.00
    36   8    -0.01   0.01   0.00    -0.06   0.04  -0.01     0.00   0.00   0.00
    37   1     0.06  -0.08  -0.02     0.24  -0.33  -0.06     0.00   0.00   0.00
    38   1     0.00  -0.03   0.02    -0.01   0.00  -0.01    -0.02   0.07   0.07
    39   1    -0.05  -0.13   0.22     0.02   0.03  -0.04     0.00   0.00   0.00
    40   1    -0.04  -0.32  -0.06     0.00   0.07   0.01     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3114.2570              3114.4083              3120.3128
 Red. masses --      1.0372                 1.0634                 1.0412
 Frc consts  --      5.9267                 6.0771                 5.9728
 IR Inten    --     34.3706                 9.4367                17.2674
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02  -0.01
     3   6    -0.01   0.01   0.01     0.00   0.00   0.00     0.03  -0.03  -0.02
     4   1    -0.11  -0.04  -0.12     0.00   0.00   0.00     0.28   0.11   0.32
     5   1     0.12   0.11  -0.07     0.00   0.00   0.00    -0.32  -0.28   0.17
     6   1     0.10  -0.18   0.07     0.00  -0.01   0.00    -0.30   0.55  -0.23
     7   6     0.03   0.00   0.03     0.00   0.00   0.00     0.01   0.00   0.01
     8   1     0.22  -0.27  -0.38     0.01  -0.01  -0.01     0.06  -0.08  -0.11
     9   1    -0.34   0.50  -0.25    -0.01   0.01  -0.01    -0.12   0.18  -0.09
    10   1    -0.28  -0.27   0.22    -0.01  -0.01   0.01    -0.07  -0.07   0.06
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.01   0.01     0.18  -0.27  -0.55     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.04   0.06   0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01   0.02   0.05     0.00   0.00   0.00
    22   1     0.00  -0.01  -0.02    -0.16   0.27   0.55     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01  -0.03  -0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.02   0.13  -0.16     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.07   0.01   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.01   0.00   0.00     0.31  -0.09   0.01     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.03  -0.05   0.03     0.00   0.00   0.00     0.12  -0.19   0.09
    35   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.04   0.12   0.13     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3121.0301              3128.8464              3139.9572
 Red. masses --      1.0575                 1.0807                 1.0837
 Frc consts  --      6.0692                 6.2331                 6.2950
 IR Inten    --     55.1924                 5.3329                 6.8426
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.04  -0.06   0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.12   0.05   0.13     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.12  -0.11   0.06     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.03   0.05  -0.02     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.07  -0.08  -0.13     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.08  -0.08   0.07     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.16   0.25   0.50     0.00   0.00   0.00    -0.10   0.14   0.28
    18   1    -0.11  -0.21  -0.04     0.00   0.00   0.00    -0.02  -0.04  -0.01
    19   1    -0.08   0.10   0.22     0.00   0.00   0.00     0.01  -0.01  -0.01
    20   6     0.00   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.01  -0.02  -0.04     0.00   0.00   0.00     0.01  -0.01  -0.02
    22   1    -0.12   0.20   0.41     0.00   0.00   0.00     0.00   0.01   0.01
    23   6    -0.02  -0.02  -0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    24   1    -0.03   0.15  -0.17     0.00   0.00   0.00    -0.01   0.02  -0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.01   0.02     0.00   0.00   0.00     0.02  -0.05  -0.06
    27   1     0.22  -0.03   0.01     0.00   0.00   0.00     0.03   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.37  -0.11   0.02     0.00   0.00   0.00     0.09  -0.03   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.45   0.72  -0.36     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.08  -0.11   0.09     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.05  -0.18  -0.19     0.00   0.00   0.00    -0.20   0.62   0.67
    39   1     0.00   0.01   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3173.4421              3178.1631              3179.2332
 Red. masses --      1.0880                 1.0999                 1.1012
 Frc consts  --      6.4555                 6.5456                 6.5576
 IR Inten    --      2.8944                 9.3512                57.7934
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.05  -0.04     0.00   0.00   0.00     0.01  -0.01   0.01
     2   6     0.00   0.01   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
     3   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.01  -0.01
     4   1    -0.03  -0.01  -0.03     0.00   0.00   0.00     0.06   0.03   0.07
     5   1     0.03   0.02  -0.01     0.00   0.00   0.00    -0.08  -0.07   0.04
     6   1    -0.01   0.03  -0.01     0.00   0.00   0.00     0.06  -0.11   0.05
     7   6     0.01  -0.02   0.00     0.00   0.00   0.00     0.05  -0.07  -0.03
     8   1    -0.08   0.10   0.15     0.00   0.00   0.00    -0.30   0.37   0.55
     9   1    -0.09   0.13  -0.07     0.00   0.00   0.00    -0.30   0.44  -0.24
    10   1     0.04   0.03  -0.03     0.00   0.00   0.00    -0.01  -0.03   0.01
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01  -0.02  -0.03     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.10   0.18   0.03     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.10   0.13   0.29     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.03  -0.03  -0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.11  -0.20  -0.41     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.06   0.03   0.04     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.02   0.07  -0.06     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.36   0.05  -0.03     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.66  -0.18   0.04     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.05  -0.08   0.04     0.00   0.00   0.00    -0.07   0.12  -0.06
    35   1     0.46  -0.65   0.52     0.00   0.00   0.00    -0.11   0.16  -0.13
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.01  -0.02  -0.02     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3184.7823              3186.8324              3192.4609
 Red. masses --      1.0987                 1.1022                 1.1010
 Frc consts  --      6.5656                 6.5953                 6.6113
 IR Inten    --     78.2095                11.4718                65.9023
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.01  -0.01   0.01
     3   6     0.00   0.00   0.00     0.00  -0.06   0.04     0.01  -0.04   0.04
     4   1     0.00   0.00   0.00    -0.12  -0.06  -0.12    -0.16  -0.07  -0.18
     5   1     0.00   0.00   0.00     0.38   0.32  -0.20     0.24   0.20  -0.12
     6   1     0.00   0.00   0.00    -0.24   0.44  -0.17    -0.19   0.34  -0.13
     7   6     0.00   0.00   0.00     0.03   0.02  -0.04    -0.03  -0.05   0.05
     8   1     0.00   0.00   0.00    -0.11   0.15   0.20     0.06  -0.09  -0.11
     9   1     0.00   0.00   0.00     0.08  -0.11   0.05    -0.19   0.26  -0.13
    10   1     0.00   0.00   0.00    -0.34  -0.33   0.26     0.43   0.41  -0.32
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.05   0.08   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.21   0.38   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.16   0.19   0.46     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.04  -0.05  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.07   0.13   0.26     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.04  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.01  -0.04   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.46   0.06  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.41   0.11  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.04   0.07  -0.03    -0.09   0.14  -0.07
    35   1     0.00   0.00   0.00    -0.02   0.03  -0.02    -0.04   0.07  -0.05
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3195.0498              3196.8544              3233.2699
 Red. masses --      1.1024                 1.1026                 1.0975
 Frc consts  --      6.6303                 6.6394                 6.7598
 IR Inten    --     46.4867                43.5169                17.3613
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.08  -0.03  -0.03     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.50   0.20   0.59     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.38   0.34  -0.23     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.05  -0.14   0.05     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.02  -0.02  -0.03     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.06   0.06  -0.05     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.01   0.01     0.00   0.00   0.00    -0.01   0.01   0.03
    18   1     0.32   0.65   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.03   0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.08  -0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.01  -0.02  -0.03     0.00   0.00   0.00    -0.05   0.09   0.15
    23   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.02   0.05  -0.07
    24   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.10  -0.63   0.69
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.65  -0.12   0.04     0.00   0.00   0.00     0.01   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.07  -0.02   0.00     0.00   0.00   0.00     0.25  -0.07   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.02  -0.03   0.02     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3604.2161              3609.2767              3676.1050
 Red. masses --      1.0545                 1.0545                 1.0913
 Frc consts  --      8.0706                 8.0932                 8.6894
 IR Inten    --     42.8193                45.3405                74.7208
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00  -0.06     0.00   0.00   0.00
    14   1     0.01   0.02   0.01     0.27   0.42   0.16    -0.01  -0.01   0.00
    15   1    -0.01  -0.02   0.03    -0.25  -0.46   0.66     0.00   0.00   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.02   0.06  -0.01     0.00   0.00   0.00    -0.02   0.02   0.08
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    39   1     0.31  -0.70  -0.38    -0.02   0.04   0.02     0.19  -0.42  -0.21
    40   1    -0.06  -0.08   0.51     0.00   0.00  -0.03     0.07   0.17  -0.84
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3677.8479              3875.2127              3885.7346
 Red. masses --      1.0908                 1.0652                 1.0652
 Frc consts  --      8.6929                 9.4252                 9.4763
 IR Inten    --     75.1858               257.8377               231.0273
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.04  -0.07   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.44   0.66   0.29     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.14   0.27  -0.42     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.02   0.03  -0.05     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.38  -0.40   0.83     0.01  -0.01   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.03   0.04
    37   1     0.00   0.00   0.00     0.01   0.01   0.01    -0.62  -0.41  -0.66
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3194.753689468.32706**********
           X            0.99992  -0.00457   0.01137
           Y            0.00462   0.99998  -0.00475
           Z           -0.01135   0.00481   0.99992
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02711     0.00915     0.00809
 Rotational constants (GHZ):           0.56491     0.19061     0.16861
 Zero-point vibrational energy     914713.9 (Joules/Mol)
                                  218.62187 (Kcal/Mol)
 Warning -- explicit consideration of  35 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     25.97    40.26    42.08    58.44    71.46
          (Kelvin)             80.27   120.25   131.98   160.71   178.55
                              209.97   221.03   264.53   284.61   288.42
                              306.07   308.08   348.35   380.55   398.17
                              403.25   424.54   447.81   463.42   523.72
                              534.24   574.23   574.38   642.51   670.35
                              675.76   796.40   801.94   813.25   853.03
                              894.89   951.80   952.86  1017.33  1050.06
                             1106.28  1110.70  1269.76  1275.32  1323.66
                             1331.53  1395.56  1399.71  1424.99  1446.02
                             1460.12  1460.87  1582.96  1588.35  1637.09
                             1665.85  1707.99  1712.64  1716.17  1757.35
                             1772.55  1774.10  1815.35  1824.27  1843.59
                             1869.56  1930.35  1971.42  2005.63  2008.09
                             2029.46  2062.95  2066.96  2078.47  2102.35
                             2109.82  2127.53  2133.01  2178.22  2183.04
                             2197.61  2211.89  2220.66  2222.68  2229.65
                             2234.90  2243.14  2251.88  2458.00  2461.83
                             2558.20  2607.22  4478.28  4480.72  4480.93
                             4489.43  4490.46  4501.71  4517.69  4565.87
                             4572.66  4574.20  4582.19  4585.14  4593.23
                             4596.96  4599.55  4651.95  5185.66  5192.94
                             5289.09  5291.60  5575.56  5590.70
 
 Zero-point correction=                           0.348396 (Hartree/Particle)
 Thermal correction to Energy=                    0.370873
 Thermal correction to Enthalpy=                  0.371818
 Thermal correction to Gibbs Free Energy=         0.293401
 Sum of electronic and zero-point Energies=          -2904.756992
 Sum of electronic and thermal Energies=             -2904.734515
 Sum of electronic and thermal Enthalpies=           -2904.733571
 Sum of electronic and thermal Free Energies=        -2904.811987
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.727             79.858            165.042
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.137
 Vibrational            230.949             73.896             86.233
 Vibration     1          0.593              1.986              6.838
 Vibration     2          0.593              1.984              5.968
 Vibration     3          0.593              1.984              5.880
 Vibration     4          0.594              1.981              5.229
 Vibration     5          0.595              1.978              4.831
 Vibration     6          0.596              1.975              4.601
 Vibration     7          0.600              1.960              3.805
 Vibration     8          0.602              1.955              3.623
 Vibration     9          0.607              1.940              3.239
 Vibration    10          0.610              1.929              3.036
 Vibration    11          0.617              1.907              2.725
 Vibration    12          0.619              1.899              2.627
 Vibration    13          0.631              1.862              2.289
 Vibration    14          0.637              1.843              2.153
 Vibration    15          0.638              1.839              2.129
 Vibration    16          0.644              1.822              2.020
 Vibration    17          0.644              1.819              2.008
 Vibration    18          0.658              1.776              1.787
 Vibration    19          0.671              1.738              1.632
 Vibration    20          0.678              1.716              1.554
 Vibration    21          0.680              1.710              1.532
 Vibration    22          0.689              1.683              1.445
 Vibration    23          0.700              1.652              1.356
 Vibration    24          0.707              1.631              1.299
 Vibration    25          0.738              1.546              1.105
 Vibration    26          0.743              1.531              1.074
 Vibration    27          0.765              1.472              0.966
 Vibration    28          0.765              1.472              0.966
 Vibration    29          0.806              1.368              0.806
 Vibration    30          0.823              1.326              0.749
 Vibration    31          0.827              1.317              0.738
 Vibration    32          0.909              1.132              0.537
 Vibration    33          0.913              1.124              0.529
 Vibration    34          0.921              1.106              0.513
 Vibration    35          0.950              1.047              0.462
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.110996-134       -134.954691       -310.744660
 Total V=0       0.197724D+26         25.296060         58.246330
 Vib (Bot)       0.362272-150       -150.440965       -346.403124
 Vib (Bot)    1  0.114765D+02          1.059810          2.440303
 Vib (Bot)    2  0.740029D+01          0.869249          2.001519
 Vib (Bot)    3  0.707995D+01          0.850030          1.957267
 Vib (Bot)    4  0.509366D+01          0.707030          1.627996
 Vib (Bot)    5  0.416208D+01          0.619311          1.426016
 Vib (Bot)    6  0.370317D+01          0.568574          1.309190
 Vib (Bot)    7  0.246272D+01          0.391415          0.901266
 Vib (Bot)    8  0.224071D+01          0.350385          0.806792
 Vib (Bot)    9  0.183293D+01          0.263145          0.605913
 Vib (Bot)   10  0.164515D+01          0.216206          0.497834
 Vib (Bot)   11  0.139106D+01          0.143347          0.330068
 Vib (Bot)   12  0.131849D+01          0.120076          0.276485
 Vib (Bot)   13  0.109097D+01          0.037813          0.087069
 Vib (Bot)   14  0.100882D+01          0.003813          0.008780
 Vib (Bot)   15  0.994488D+00         -0.002401         -0.005528
 Vib (Bot)   16  0.932638D+00         -0.030287         -0.069738
 Vib (Bot)   17  0.926033D+00         -0.033374         -0.076846
 Vib (Bot)   18  0.809091D+00         -0.092003         -0.211844
 Vib (Bot)   19  0.732704D+00         -0.135071         -0.311013
 Vib (Bot)   20  0.695919D+00         -0.157441         -0.362522
 Vib (Bot)   21  0.685883D+00         -0.163750         -0.377049
 Vib (Bot)   22  0.646284D+00         -0.189576         -0.436516
 Vib (Bot)   23  0.607104D+00         -0.216737         -0.499055
 Vib (Bot)   24  0.582894D+00         -0.234410         -0.539749
 Vib (Bot)   25  0.502197D+00         -0.299126         -0.688763
 Vib (Bot)   26  0.489871D+00         -0.309918         -0.713613
 Vib (Bot)   27  0.446870D+00         -0.349819         -0.805487
 Vib (Bot)   28  0.446723D+00         -0.349962         -0.805817
 Vib (Bot)   29  0.385078D+00         -0.414452         -0.954311
 Vib (Bot)   30  0.363271D+00         -0.439770         -1.012607
 Vib (Bot)   31  0.359223D+00         -0.444636         -1.023813
 Vib (Bot)   32  0.282552D+00         -0.548901         -1.263891
 Vib (Bot)   33  0.279557D+00         -0.553529         -1.274548
 Vib (Bot)   34  0.273564D+00         -0.562941         -1.296220
 Vib (Bot)   35  0.253695D+00         -0.595687         -1.371621
 Vib (V=0)       0.645335D+10          9.809785         22.587865
 Vib (V=0)    1  0.119874D+02          1.078725          2.483856
 Vib (V=0)    2  0.791716D+01          0.898569          2.069033
 Vib (V=0)    3  0.759758D+01          0.880675          2.027830
 Vib (V=0)    4  0.561814D+01          0.749593          1.726001
 Vib (V=0)    5  0.469201D+01          0.671359          1.545861
 Vib (V=0)    6  0.423678D+01          0.627035          1.443802
 Vib (V=0)    7  0.301296D+01          0.478994          1.102924
 Vib (V=0)    8  0.279582D+01          0.446509          1.028124
 Vib (V=0)    9  0.239990D+01          0.380193          0.875427
 Vib (V=0)   10  0.221946D+01          0.346247          0.797262
 Vib (V=0)   11  0.197819D+01          0.296269          0.682184
 Vib (V=0)   12  0.191011D+01          0.281058          0.647160
 Vib (V=0)   13  0.170009D+01          0.230472          0.530682
 Vib (V=0)   14  0.162593D+01          0.211101          0.486079
 Vib (V=0)   15  0.161311D+01          0.207663          0.478162
 Vib (V=0)   16  0.155821D+01          0.192627          0.443539
 Vib (V=0)   17  0.155240D+01          0.191002          0.439799
 Vib (V=0)   18  0.145112D+01          0.161703          0.372335
 Vib (V=0)   19  0.138705D+01          0.142092          0.327178
 Vib (V=0)   20  0.135691D+01          0.132553          0.305214
 Vib (V=0)   21  0.134878D+01          0.129943          0.299204
 Vib (V=0)   22  0.131712D+01          0.119625          0.275447
 Vib (V=0)   23  0.128650D+01          0.109408          0.251922
 Vib (V=0)   24  0.126796D+01          0.103106          0.237411
 Vib (V=0)   25  0.120866D+01          0.082305          0.189514
 Vib (V=0)   26  0.119998D+01          0.079174          0.182306
 Vib (V=0)   27  0.117059D+01          0.068405          0.157509
 Vib (V=0)   28  0.117049D+01          0.068369          0.157425
 Vib (V=0)   29  0.113110D+01          0.053500          0.123189
 Vib (V=0)   30  0.111803D+01          0.048455          0.111571
 Vib (V=0)   31  0.111566D+01          0.047533          0.109449
 Vib (V=0)   32  0.107431D+01          0.031131          0.071682
 Vib (V=0)   33  0.107285D+01          0.030537          0.070315
 Vib (V=0)   34  0.106994D+01          0.029361          0.067607
 Vib (V=0)   35  0.106068D+01          0.025584          0.058910
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.644127D+07          6.808971         15.678236
 
                                                        Val_SS_Trans_Neu_CuCl
                                                             IR Spectrum
 
     33    33 333333333333333333         1111111111111111111111111111111111111111111                                                 
     88    66 662111111111111111         877755555555554444444433332222222111111100099999887777666555544433333322222222111111        
     87    77 003999887774222111         17106555443211876643319974986633299853001109772288763066296557649976219876411098542198554221
     65    86 943752759830910443         28185930537774396157416402918232130788405550305063290722235740679914215074243084464224601988
 
     XX    XX XXXXXXXXXXXXXXXXXX         XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXX
     XX                                  XXXX        XX             X X  X  X   X          X XX  X             X                     
     XX                                  XX          X                X  X  X              X     X                                   
     XX                                  XX          X                X  X  X                                                        
      X                                  XX                                 X                                                        
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000079   -0.000003723    0.000003027
      2        6           0.000000226    0.000002284    0.000001899
      3        6           0.000000170    0.000000472   -0.000005223
      4        1          -0.000000011    0.000000656   -0.000009596
      5        1           0.000000152    0.000004615   -0.000005773
      6        1          -0.000000015   -0.000004277   -0.000004960
      7        6           0.000000802    0.000003536    0.000008144
      8        1           0.000000096    0.000004247    0.000012379
      9        1          -0.000000173   -0.000001670    0.000008927
     10        1          -0.000000149    0.000007536    0.000007224
     11        6           0.000000688   -0.000004965   -0.000004993
     12        8           0.000000484   -0.000003117   -0.000004981
     13        7          -0.000001468   -0.000003415    0.000009811
     14        1          -0.000000753    0.000002025    0.000011883
     15        1          -0.000000159   -0.000006376    0.000011745
     16       29          -0.000002681    0.000008237    0.000005169
     17        1           0.000001146    0.000003981    0.000003438
     18        1          -0.000000823    0.000012869   -0.000003735
     19        1           0.000000219    0.000008290   -0.000011988
     20        6          -0.000000260    0.000007532   -0.000005770
     21        6          -0.000000468   -0.000000203   -0.000001856
     22        1          -0.000000537   -0.000005096   -0.000010885
     23        6           0.000000203   -0.000004325   -0.000005933
     24        1          -0.000000427   -0.000008714   -0.000003252
     25        8          -0.000000350   -0.000011203    0.000004726
     26        6          -0.000000399    0.000002946   -0.000002317
     27        1           0.000000201    0.000009372   -0.000006650
     28        7           0.000001446    0.000001610   -0.000000187
     29        6          -0.000001625   -0.000008743    0.000008337
     30        8           0.000001728   -0.000005995    0.000005772
     31        1          -0.000000314   -0.000015010    0.000008613
     32        1           0.000000076   -0.000003099   -0.000005988
     33       17           0.000001933    0.000014355    0.000005748
     34        1          -0.000001370    0.000006803    0.000000623
     35        1          -0.000000082   -0.000008440    0.000005031
     36        8           0.000000020   -0.000010214   -0.000007673
     37        1          -0.000000240   -0.000011170   -0.000011011
     38        1           0.000000721   -0.000000284   -0.000007303
     39        1           0.000001682    0.000011005    0.000002019
     40        1           0.000000390    0.000007669   -0.000004438
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000015010 RMS     0.000005800
 Red2BG is reusing G-inverse.
 Leave Link  716 at Sat Jul 24 23:48:59 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0292\Freq\UBHandHLYP\6-311++G(d,p)\C10H22Cl1Cu1N2O4(1
 +,2)\ACF6\24-Jul-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_SS_Trans_
 Neu_CuCl\\1,2\C,-2.7198885406,-0.6225150294,-0.6744490915\C,-3.7718946
 258,-0.3283675848,0.4203628256\C,-4.5815536234,0.9336836401,0.14336262
 38\H,-3.9728907902,1.8308083229,0.158276785\H,-5.3411081458,1.04215877
 01,0.9099533715\H,-5.0829892678,0.8797354424,-0.8188778217\C,-4.710532
 9926,-1.522410111,0.5760084622\H,-4.1970466251,-2.4486315604,0.8136860
 502\H,-5.2833080238,-1.6810432466,-0.3337399642\H,-5.4086300076,-1.331
 6755028,1.3839350536\C,-1.9011243495,0.6032105255,-1.0089792396\O,-0.8
 474933621,0.8509219445,-0.4700651723\N,-1.7715042735,-1.6590205677,-0.
 2200588953\H,-2.2337956099,-2.3039830392,0.4005347305\H,-1.4527581408,
 -2.2051453449,-1.0073047471\Cu,-0.1289926126,-0.9032026893,0.705190485
 \H,4.4142354639,-0.7312854066,0.5341743408\H,3.8187891967,0.4987136968
 ,2.5983225182\H,3.8153282826,2.0188016982,1.7079023894\C,4.2403944317,
 1.0184101696,1.7453196654\C,4.0275456817,0.2801447459,0.4252859371\H,4
 .4568133166,2.0187836078,-0.7831442877\C,4.8077142853,0.9949192048,-0.
 676414254\H,4.7247732288,0.5037996095,-1.6355324194\O,3.0029253024,-1.
 0216173679,-1.9302256327\C,2.5245534749,0.1809003919,0.0841575937\H,5.
 3045663493,1.1206772568,1.9277168028\N,1.6452070076,-0.0903698665,1.23
 51880404\C,2.1546385734,-0.852448463,-0.9624321798\O,1.1048192087,-1.4
 608788211,-0.9103948791\H,2.6657999976,-1.6646535244,-2.5602959992\H,5
 .8582061179,1.0324826549,-0.4075326145\Cl,-0.8202422344,-1.2930099913,
 2.8475481737\H,-3.2262345073,-0.189376154,1.3508327101\H,-3.2295671669
 ,-0.9408315651,-1.5774108295\O,-2.4319318446,1.3665167982,-1.924613776
 5\H,-1.8854785,2.1432767576,-2.0694640305\H,2.2024969896,1.1309089996,
 -0.3390861577\H,2.0777913413,-0.7523407039,1.8634943775\H,1.5022469944
 ,0.7502223026,1.7724890559\\Version=ES64L-G09RevD.01\State=2-A\HF=-290
 5.1053881\S2=0.753048\S2-1=0.\S2A=0.750007\RMSD=6.513e-09\RMSF=5.800e-
 06\ZeroPoint=0.3483961\Thermal=0.3708734\Dipole=1.2199163,0.3293291,-3
 .5857648\DipoleDeriv=0.1286749,-0.2894003,0.2123475,-0.3950679,0.33913
 05,-0.0844751,0.2107567,0.0350469,0.1764059,0.2892819,0.0563075,-0.117
 0525,-0.0716283,0.068305,0.0494032,-0.1561361,-0.0483331,0.1719484,0.0
 377641,0.033561,0.0349029,0.0262866,0.0221841,0.0162714,0.0627196,0.00
 08618,0.116423,-0.0225939,-0.125636,-0.0159222,-0.0866661,-0.1248643,0
 .0171611,-0.027557,0.0178802,0.0935314,-0.0621923,0.0532522,0.1145381,
 0.0295945,0.0689859,0.0136357,0.1438133,-0.0202983,-0.0389207,0.033768
 9,0.0234701,-0.0825561,-0.0040834,0.0424731,-0.0544366,-0.1240057,0.00
 55689,-0.1118447,0.0261427,-0.026618,0.0623108,-0.0053975,0.0435296,-0
 .0081552,0.1152007,0.0310343,0.0908782,-0.0211091,0.1314116,-0.0431157
 ,0.0969775,-0.1549998,0.0498064,-0.0401035,0.0486319,0.086236,0.005460
 2,-0.0486638,-0.0778373,-0.0223192,0.0604043,0.018596,-0.1387902,-0.04
 30888,-0.1149468,-0.057023,-0.0182624,0.1195981,0.013582,0.0505154,-0.
 0516846,0.1281087,-0.0229837,-0.0387988,1.9908871,-0.0180724,0.8334016
 ,0.2989527,1.2920359,-0.7261926,0.8844784,-0.673224,1.5273101,-1.72626
 51,0.0490278,-0.6280997,-0.1912702,-0.8994721,0.1835311,-0.6058594,0.2
 835135,-0.9956737,-0.9168927,0.0790513,-0.2397711,0.0224771,-0.6069431
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 A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD
 TREE FALLING THROUGH A HOUSING PROJECT.
 - AN IBM MANAGER IN EAST FISHKILL, NEW YORK
   AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985.
 Job cpu time:      19 days 10 hours 54 minutes 13.9 seconds.
 File lengths (MBytes):  RWF=   2878 Int=      0 D2E=      0 Chk=     54 Scr=      2
 Normal termination of Gaussian 09 at Sat Jul 24 23:48:59 2021.
